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]+ 318.84958 141.5
[M+Na]+ 340.83152 142.8
[M+NH4]+ 335.87612 145.6
[M+K]+ 356.80546 143.6
[M-H]- 316.83502 139.7
[M+Na-2H]- 338.81697 142.3
[M]+ 317.84175 140.9
[M]- 317.84285 140.9
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