CID 18548847

3-(1-methyl-1h-pyrazol-5-yl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

CN1C(=CC=N1)C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C11H10N2O2/c1-13-10(5-6-12-13)8-3-2-4-9(7-8)11(14)15/h2-7H,1H3,(H,14,15)

InChIKey

OBOMYSVFLSMYLV-UHFFFAOYSA-N

Compound name

3-(2-methylpyrazol-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 202.07423 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]+	203.081506	142.1
[M+Na]+	225.063448	151.3
[M-H]-	201.066954	145.6
[M+NH4]+	220.108053	159.6
[M+K]+	241.037388	148.1
[M+H-H2O]+	185.071490	134.5
[M+HCOO]-	247.072431	163.8
[M+CH3COO]-	261.088081	182.0
[M+Na-2H]-	223.048896	146.1
[M]+	202.07368142	142.4
[M]-	202.07477858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe