CID 1263648

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

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)CN2C=CC=N2

InChI

InChI=1S/C11H10N2O2/c14-11(15)10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8H2,(H,14,15)

InChIKey

UMYNAPRDOSIHOY-UHFFFAOYSA-N

Compound name

3-(pyrazol-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 15
Patents: 202.07423 Da
Monoisotopic Mass: 1.3
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]+	203.08151	143.6
[M+Na]+	225.06345	156.3
[M+NH4]+	220.10805	150.9
[M+K]+	241.03739	152.3
[M-H]-	201.06695	145.2
[M+Na-2H]-	223.04890	151.1
[M]+	202.07368	145.7
[M]-	202.07478	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe