CID 666960

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

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

106
Patents

176.96513 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe