CID 10378097

Methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C7H6BrNO3S
SMILES
COC(=O)C1=CSC(=N1)C(=O)CBr
InChI
InChI=1S/C7H6BrNO3S/c1-12-7(11)4-3-13-6(9-4)5(10)2-8/h3H,2H2,1H3
InChIKey
YGLQTJJQXRMSQU-UHFFFAOYSA-N
Compound name
methyl 2-(2-bromoacetyl)-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

262.92517 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.93245 140.3
[M+Na]+ 285.91439 153.2
[M-H]- 261.91789 146.3
[M+NH4]+ 280.95899 161.9
[M+K]+ 301.88833 143.1
[M+H-H2O]+ 245.92243 140.6
[M+HCOO]- 307.92337 156.9
[M+CH3COO]- 321.93902 188.4
[M+Na-2H]- 283.89984 143.1
[M]+ 262.92462 163.4
[M]- 262.92572 163.4
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