Wikipedia:  

Trigonelline

3-Carboxy-1-methylpyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide, inner salt; Coffearine; N-Methylnicotinate; Caffearine; Betain nicotinate; Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI); Coffearin; Nicotinic acid N-methylbetaine; Caffearin; Trigenolline
Molecular Formula
C7 H8 N O2 +
Natural Isotopic Abundance Mass
138.14392
Mono-Isotopic Molecular Masses
C12N14:   138.0555035062
C13N14:   145.0789873708
C12N15:   139.0525383994
C13N15:   146.076022264
Trigonelline image
Trigonelline
InCHi String:
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

isomeric and canonical SMILES:
C[N+]1=CC=CC(=C1)C(=O)[O-]


IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
1-methylpyridine-5-carboxylate



PubChem Substance (SID):   111677729   210423   4250
PubChem Compound (CID):   5570
KEGG: Compound ID   C01004
CAS Registry IDs:   535-83-1   60388-20-7   6138-41-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 18123   CCRIS 1332   Beilstein Handbook Reference 5-22-02-00143   EINECS 208-620-5

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.