CID 68499

Nicotinuric acid

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

C1=CC(=CN=C1)C(=O)NCC(=O)O

InChI

InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

InChIKey

ZBSGKPYXQINNGF-UHFFFAOYSA-N

Compound name

2-(pyridine-3-carbonylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 50
References: 1179
Patents: 180.0535 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.06078	135.9
[M+Na]+	203.04272	142.4
[M-H]-	179.04622	136.8
[M+NH4]+	198.08732	153.1
[M+K]+	219.01666	140.9
[M+H-H2O]+	163.05076	129.0
[M+HCOO]-	225.05170	158.1
[M+CH3COO]-	239.06735	178.6
[M+Na-2H]-	201.02817	142.0
[M]+	180.05295	134.8
[M]-	180.05405	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe