CID 7174253

3-(1h-pyrazol-4-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CNN=C2

InChI

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

InChIKey

BXSUQWZHUHROLP-UHFFFAOYSA-N

Compound name

3-(1H-pyrazol-4-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 188.05858 Da
Monoisotopic Mass: 1.4
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]+	189.06586	139.7
[M+Na]+	211.04780	151.9
[M+NH4]+	206.09240	146.7
[M+K]+	227.02174	148.6
[M-H]-	187.05130	140.8
[M+Na-2H]-	209.03325	146.8
[M]+	188.05803	141.5
[M]-	188.05913	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe