CID 3156991

4-methyl-3-phenyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

CC1=C(NN=C1C2=CC=CC=C2)C(=O)O

InChI

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

InChIKey

SGRSFFPRUYGFGN-UHFFFAOYSA-N

Compound name

4-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 202.07423 Da
Monoisotopic Mass: 2.1
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	144.0
[M+Na]+	225.06345	156.5
[M+NH4]+	220.10805	150.9
[M+K]+	241.03739	153.1
[M-H]-	201.06695	145.2
[M+Na-2H]-	223.04890	150.6
[M]+	202.07368	145.9
[M]-	202.07478	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe