CID 4738383

2-(1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

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

InChI

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

InChIKey

MHACZVWKWUMHRR-UHFFFAOYSA-N

Compound name

2-pyrazol-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 246
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	137.7
[M+Na]+	211.04780	146.4
[M-H]-	187.05130	141.0
[M+NH4]+	206.09240	155.5
[M+K]+	227.02174	143.4
[M+H-H2O]+	171.05584	130.0
[M+HCOO]-	233.05678	159.7
[M+CH3COO]-	247.07243	177.9
[M+Na-2H]-	209.03325	143.0
[M]+	188.05803	137.2
[M]-	188.05913	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe