CID 42958569

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 142.6
[M+Na]+ 340.83152 158.1
[M-H]- 316.83502 150.5
[M+NH4]+ 335.87612 164.7
[M+K]+ 356.80546 145.0
[M+H-H2O]+ 300.83956 145.3
[M+HCOO]- 362.84050 151.0
[M+CH3COO]- 376.85615 192.9
[M+Na-2H]- 338.81697 146.0
[M]+ 317.84175 168.0
[M]- 317.84285 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

No patent data available for this compound.