CID 17688981

29400-84-8

Structural Information

Molecular Formula

C₅H₅ClN₂O₂

SMILES

CC1=C(C(=NN1)C(=O)O)Cl

InChI

InChI=1S/C5H5ClN2O2/c1-2-3(6)4(5(9)10)8-7-2/h1H3,(H,7,8)(H,9,10)

InChIKey

FWSYEYQXPSSQMV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 160.00395 Da
Monoisotopic Mass: 1.1
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]+	161.011226	128.1
[M+Na]+	182.993168	138.7
[M-H]-	158.996674	127.1
[M+NH4]+	178.037773	147.7
[M+K]+	198.967108	135.0
[M+H-H2O]+	143.001210	122.9
[M+HCOO]-	205.002151	144.0
[M+CH3COO]-	219.017801	169.7
[M+Na-2H]-	180.978616	131.8
[M]+	160.00340142	128.4
[M]-	160.00449858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe