CID 6484108

876715-37-6

Structural Information

Molecular Formula

C₉H₇N₃O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=NC=NN2

InChI

InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)

InChIKey

SCWSKIDSSDPELO-UHFFFAOYSA-N

Compound name

3-(1H-1,2,4-triazol-5-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 189.05383 Da
Monoisotopic Mass: 1.2
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]+	190.06111	139.3
[M+Na]+	212.04305	151.5
[M+NH4]+	207.08765	145.6
[M+K]+	228.01699	148.7
[M-H]-	188.04655	139.5
[M+Na-2H]-	210.02850	146.2
[M]+	189.05328	140.7
[M]-	189.05438	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe