CID 18970459

3-chloro-1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₅H₅ClN₂O₂

SMILES

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

InChI

InChI=1S/C5H5ClN2O2/c1-8-3(5(9)10)2-4(6)7-8/h2H,1H3,(H,9,10)

InChIKey

CSKGTUGORXMNNS-UHFFFAOYSA-N

Compound name

5-chloro-2-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
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]+	161.01123	127.9
[M+Na]+	182.99317	139.8
[M+NH4]+	178.03777	135.1
[M+K]+	198.96711	137.1
[M-H]-	158.99667	126.8
[M+Na-2H]-	180.97862	132.5
[M]+	160.00340	129.2
[M]-	160.00450	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe