CID 2769607

1-(2-methylphenyl)-3-(2-thienyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂S

SMILES

CC1=CC=CC=C1N2C(=CC(=N2)C3=CC=CS3)C(=O)O

InChI

InChI=1S/C15H12N2O2S/c1-10-5-2-3-6-12(10)17-13(15(18)19)9-11(16-17)14-7-4-8-20-14/h2-9H,1H3,(H,18,19)

InChIKey

QQNIWGQOALEFAX-UHFFFAOYSA-N

Compound name

1-(2-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 284.06195 Da
Monoisotopic Mass: 3.5
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]+	285.069226	163.2
[M+Na]+	307.051168	174.6
[M-H]-	283.054674	171.4
[M+NH4]+	302.095773	180.2
[M+K]+	323.025108	169.6
[M+H-H2O]+	267.059210	156.2
[M+HCOO]-	329.060151	182.5
[M+CH3COO]-	343.075801	176.3
[M+Na-2H]-	305.036616	162.0
[M]+	284.06140142	167.8
[M]-	284.06249858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.