Record Information |
---|
Version | 2.0 |
---|
Creation Date | 2015-09-08 17:48:45 -0600 |
---|
Update Date | 2015-09-08 17:48:45 -0600 |
---|
Secondary Accession Numbers | |
---|
Identification |
---|
Name: | 1-Methylnicotinamide |
---|
Description | |
---|
Structure | |
---|
Synonyms: | Value | Source |
---|
1-Methyl nicotinamide | ChEBI | 1-Methylnicotinamide cation | ChEBI | 3-(Aminocarbonyl)-1-methylpyridinium | ChEBI | 3-Carbamoyl-1-methylpyridin-1-ium | ChEBI | N(1)-Methylnicotinamide | ChEBI | N-1-Methylnicotinamide | ChEBI | Trigonellinamide | ChEBI | 1-Methyl-3-carbamoylpyridinium | HMDB | 1-Methyl-3-carbamoylpyridinium cation | HMDB | 3-Amido-N-methylpyridinium: 1-methyl-3-pyridinecarboxamide | HMDB | 3-Carbamoyl-1-methyl-pyridinium | HMDB | I-methyl nicotinamide | HMDB | N'-methylnicotinamide | HMDB | N'Methylnicotinamide | HMDB | N-Methyl-3-carbamidopyridinium | HMDB | N-Methyl-3-carbamoylpyridinium ion | HMDB | N1-Methylnicotinamide | HMDB | N(1)-Methylnicotinamide chloride | HMDB | N(1)-Methylnicotinamide cyanide | HMDB | N(1)-Methylnicotinamide fluoride | HMDB | N(1)-Methylnicotinamide iodide, 3-(aminocarbonyl-13C)-labeled | HMDB | N(1)-Methylnicotinamide methylsulfate | HMDB | N(1)-Methylnicotinamide perchlorate | HMDB | N(1)-Methylnicotinamide bromide | HMDB | N(1)-Methylnicotinamide iodide | HMDB | N(1)-Methylnicotinamide tetrafluoroborate (1-) | HMDB | Trigonellamide chloride | HMDB |
|
---|
Chemical Formula: | C7H9N2O |
---|
Weight: | Average: 137.1592 Monoisotopic: 137.07148792 |
---|
InChI Key: | LDHMAVIPBRSVRG-UHFFFAOYSA-O |
---|
InChI: | InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 |
---|
CAS number: | Not Available |
---|
IUPAC Name: | 3-carbamoyl-1-methylpyridin-1-ium |
---|
Traditional IUPAC Name: | 1-methylnicotinamide |
---|
SMILES: | C[N+]1=CC=CC(=C1)C(N)=O |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyridines and derivatives |
---|
Sub Class | Pyridinecarboxylic acids and derivatives |
---|
Direct Parent | Nicotinamides |
---|
Alternative Parents | |
---|
Substituents | - Nicotinamide
- N-methylpyridinium
- Pyridinium
- Heteroaromatic compound
- Vinylogous amide
- Carboxamide group
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic cation
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Physical Properties |
---|
State: | Not Available |
---|
Charge: | 1 |
---|
Melting point: | Not Available |
---|
Experimental Properties: | |
---|
Predicted Properties | |
---|
Biological Properties |
---|
Cellular Locations: | Cytoplasm |
---|
Reactions: | |
---|
SMPDB Pathways: | Not Available |
---|
KEGG Pathways: | Not Available |
---|
EcoCyc Pathways: | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
Spectra |
---|
Spectra: | Spectrum Type | Description | Splash Key | |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-5900000000-5a5fd45836c387d92371 | View in MoNA |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-000i-0900000000-c99e0e70357eb6fa74bb | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0006-9000000000-93675f2b9efbaba4d471 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0fvl-9000000000-b1e908db583e418c2545 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-000i-0900000000-9c3104d60f21f6375b0c | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-000i-1900000000-e500f262d42edb9b3ad7 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-0006-9200000000-496b2cf62a07bea4f746 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-002f-9000000000-a17b3a63979577f6fa9e | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-00ou-9000000000-46a856cd097a7a14dc90 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-000l-6900000000-360fb882a925f7e9edc9 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive | splash10-0006-9000000000-babd4e89db309a5c74cf | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-000i-0900000000-9c3104d60f21f6375b0c | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-000i-1900000000-e500f262d42edb9b3ad7 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0006-9200000000-052c844f974abba065eb | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-002f-9000000000-a17b3a63979577f6fa9e | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00ou-9000000000-2fe6c195129f32a62a3c | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-000l-6900000000-360fb882a925f7e9edc9 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0006-9000000000-babd4e89db309a5c74cf | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-000i-0900000000-08a578fa81c8d41a4fe6 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-d889aade6d1014ffb393 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004r-1900000000-8052aba6067c868e594f | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9500000000-579bc8310420ec3d8786 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-141e3a418b748abf9e1d | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-33499eeb5abff5a8b53b | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-e45f804a013c97310f00 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-2900000000-5527bd16347dfbb8af1b | View in MoNA |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | View in JSpectraViewer |
---|
|
---|
References |
---|
References: | Not Available |
---|
Synthesis Reference: | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
Links |
---|
External Links: | |
---|