CID 3159713

857284-23-2

Structural Information

Molecular Formula

C₁₀H₉N₃O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)CN2C=NC=N2

InChI

InChI=1S/C10H9N3O2/c14-10(15)9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)

InChIKey

XIJPFLBFQZEFKY-UHFFFAOYSA-N

Compound name

3-(1,2,4-triazol-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 203.06947 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]+	204.07675	143.2
[M+Na]+	226.05869	155.7
[M+NH4]+	221.10329	149.7
[M+K]+	242.03263	152.4
[M-H]-	202.06219	143.9
[M+Na-2H]-	224.04414	150.4
[M]+	203.06892	144.9
[M]-	203.07002	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe