CID 91903052

Ethyl 5-bromo-2-iodothiazole-4-carboxylate

Structural Information

Molecular Formula
C6H5BrINO2S
SMILES
CCOC(=O)C1=C(SC(=N1)I)Br
InChI
InChI=1S/C6H5BrINO2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3
InChIKey
CZTMVELEICLRLC-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-2-iodo-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.8269 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.83418 145.9
[M+Na]+ 383.81612 153.1
[M-H]- 359.81962 145.6
[M+NH4]+ 378.86072 163.5
[M+K]+ 399.79006 148.4
[M+H-H2O]+ 343.82416 142.8
[M+HCOO]- 405.82510 158.6
[M+CH3COO]- 419.84075 195.3
[M+Na-2H]- 381.80157 138.0
[M]+ 360.82635 165.2
[M]- 360.82745 165.2
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.