CID 67111136

1194374-24-7

Structural Information

Molecular Formula

C₅H₄ClNO₂S

SMILES

CC1=C(N=C(S1)Cl)C(=O)O

InChI

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

InChIKey

XQOVYTYVLXOMPR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
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]+	177.972406	130.5
[M+Na]+	199.954348	141.8
[M-H]-	175.957854	132.9
[M+NH4]+	194.998953	152.4
[M+K]+	215.928288	138.3
[M+H-H2O]+	159.962390	126.6
[M+HCOO]-	221.963331	144.1
[M+CH3COO]-	235.978981	173.3
[M+Na-2H]-	197.939796	131.6
[M]+	176.96458142	134.6
[M]-	176.96567858	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe