CID 57146915

1194374-29-2

Structural Information

Molecular Formula
C6H6ClNO2S
SMILES
CCC1=C(N=C(S1)Cl)C(=O)O
InChI
InChI=1S/C6H6ClNO2S/c1-2-3-4(5(9)10)8-6(7)11-3/h2H2,1H3,(H,9,10)
InChIKey
RVBBBKNEWQFTQF-UHFFFAOYSA-N
Compound name
2-chloro-5-ethyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

190.98077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.988046 135.1
[M+Na]+ 213.969988 145.9
[M-H]- 189.973494 137.2
[M+NH4]+ 209.014593 156.3
[M+K]+ 229.943928 142.2
[M+H-H2O]+ 173.978030 130.9
[M+HCOO]- 235.978971 148.3
[M+CH3COO]- 249.994621 176.3
[M+Na-2H]- 211.955436 135.6
[M]+ 190.98022142 139.5
[M]- 190.98131858 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe