CID 57146915

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

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

90
Patents

190.98077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.98805 135.1
[M+Na]+ 213.96999 145.9
[M-H]- 189.97349 137.2
[M+NH4]+ 209.01459 156.3
[M+K]+ 229.94393 142.2
[M+H-H2O]+ 173.97803 130.9
[M+HCOO]- 235.97897 148.3
[M+CH3COO]- 249.99462 176.3
[M+Na-2H]- 211.95544 135.6
[M]+ 190.98022 139.5
[M]- 190.98132 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