CID 54593564

Methyl 4-bromo-5-(chlorosulfonyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C6H4BrClO4S2
SMILES
COC(=O)C1=CC(=C(S1)S(=O)(=O)Cl)Br
InChI
InChI=1S/C6H4BrClO4S2/c1-12-5(9)4-2-3(7)6(13-4)14(8,10)11/h2H,1H3
InChIKey
IRAYQSPTRMDCHJ-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-chlorosulfonylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.8423 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.849576 142.6
[M+Na]+ 340.831518 158.1
[M-H]- 316.835024 150.5
[M+NH4]+ 335.876123 164.7
[M+K]+ 356.805458 145.0
[M+H-H2O]+ 300.839560 145.3
[M+HCOO]- 362.840501 151.0
[M+CH3COO]- 376.856151 192.9
[M+Na-2H]- 338.816966 146.0
[M]+ 317.84175142 168.0
[M]- 317.84284858 168.0
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