CID 23005001

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

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1=CC(=CC=C1C2=CNN=C2)C(=O)O

InChI

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

InChIKey

ZGICHEMKLPXWPZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
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	138.3
[M+Na]+	211.04780	146.5
[M-H]-	187.05130	140.2
[M+NH4]+	206.09240	155.3
[M+K]+	227.02174	142.7
[M+H-H2O]+	171.05584	130.8
[M+HCOO]-	233.05678	158.8
[M+CH3COO]-	247.07243	175.4
[M+Na-2H]-	209.03325	143.1
[M]+	188.05803	136.0
[M]-	188.05913	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe