CID 38996182

1125409-85-9

Structural Information

Molecular Formula
C6H5BrClNO2S
SMILES
CCOC(=O)C1=C(SC(=N1)Cl)Br
InChI
InChI=1S/C6H5BrClNO2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3
InChIKey
IAUOQHXDFFIRLP-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-2-chloro-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.8913 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.89858 137.8
[M+Na]+ 291.88052 153.1
[M-H]- 267.88402 144.3
[M+NH4]+ 286.92512 160.6
[M+K]+ 307.85446 141.0
[M+H-H2O]+ 251.88856 139.3
[M+HCOO]- 313.88950 150.9
[M+CH3COO]- 327.90515 188.4
[M+Na-2H]- 289.86597 141.2
[M]+ 268.89075 162.3
[M]- 268.89185 162.3
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

No patent data available for this compound.