CID 666960

40003-48-3

Structural Information

Molecular Formula

C₅H₄ClNO₂S

SMILES

CC1=C(SC(=N1)Cl)C(=O)O

InChI

InChI=1S/C5H4ClNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)

InChIKey

LDUFDQVROYUUBS-UHFFFAOYSA-N

Compound name

2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 86
Patents: 176.96513 Da
Monoisotopic Mass: 2.2
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]+	177.97241	133.2
[M+Na]+	199.95435	144.7
[M+NH4]+	194.99895	141.4
[M+K]+	215.92829	139.5
[M-H]-	175.95785	133.2
[M+Na-2H]-	197.93980	137.0
[M]+	176.96458	135.3
[M]-	176.96568	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe