CID 2795546

3-(1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1=CC(=CC(=C1)N2C=CC=N2)C(=O)O

InChI

InChI=1S/C10H8N2O2/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12/h1-7H,(H,13,14)

InChIKey

KLMWJDGRIJPPSS-UHFFFAOYSA-N

Compound name

3-pyrazol-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 188.05858 Da
Monoisotopic Mass: 1.7
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]+	189.06586	139.1
[M+Na]+	211.04780	152.0
[M+NH4]+	206.09240	146.5
[M+K]+	227.02174	148.3
[M-H]-	187.05130	140.8
[M+Na-2H]-	209.03325	146.9
[M]+	188.05803	141.2
[M]-	188.05913	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe