CID 82081324

5-cyclopropyl-1-phenyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

C1CC1C2=CC(=NN2C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C13H12N2O2/c16-13(17)11-8-12(9-6-7-9)15(14-11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)

InChIKey

PMZROFPNVPELQA-UHFFFAOYSA-N

Compound name

5-cyclopropyl-1-phenylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.08987 Da
Monoisotopic Mass: 2.3
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]+	229.097146	151.3
[M+Na]+	251.079088	161.4
[M-H]-	227.082594	158.2
[M+NH4]+	246.123693	162.9
[M+K]+	267.053028	156.3
[M+H-H2O]+	211.087130	143.3
[M+HCOO]-	273.088071	172.9
[M+CH3COO]-	287.103721	163.4
[M+Na-2H]-	249.064536	154.4
[M]+	228.08932142	153.2
[M]-	228.09041858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe