| SpectraBase Spectrum ID |
88tIsGVIKP |
| Name |
Isonicotinic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
55-22-1 |
| ChEBI ID |
6032 |
| Comments |
100 mM isonicotinic acid - vendor: ?; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C6H5NO2 |
| IUPAC Name |
pyridine-4-carboxylic acid; isonicotinic acid |
| InChI |
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) |
| InChIKey |
TWBYWOBDOCUKOW-UHFFFAOYSA-N |
| KEGG Compound ID |
C07446 |
| PubChem Compound ID |
5922 |
| SMILES |
C1=CN=CC=C1C(=O)O |
| Source File Reference |
bmse000133 |
