CID 22628045

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

Structural Information

Molecular Formula

C₉H₇N₃O₂

SMILES

C1=CC(=CC=C1C(=O)O)N2C=CN=N2

InChI

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

InChIKey

JTHKCLWGWCRWRN-UHFFFAOYSA-N

Compound name

4-(triazol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 71
Patents: 189.05383 Da
Monoisotopic Mass: 0.9
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	138.7
[M+Na]+	212.04305	151.5
[M+NH4]+	207.08765	145.4
[M+K]+	228.01699	148.4
[M-H]-	188.04655	139.5
[M+Na-2H]-	210.02850	146.2
[M]+	189.05328	140.5
[M]-	189.05438	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe