CID 9808822

160982-11-6

Structural Information

Molecular Formula
C6H5BrClNO3S2
SMILES
C1=C(SC(=C1C(=O)CBr)S(=O)(=O)N)Cl
InChI
InChI=1S/C6H5BrClNO3S2/c7-2-4(10)3-1-5(8)13-6(3)14(9,11)12/h1H,2H2,(H2,9,11,12)
InChIKey
OZESFFKYLOCAOV-UHFFFAOYSA-N
Compound name
3-(2-bromoacetyl)-5-chlorothiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

316.85828 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.86556 144.3
[M+Na]+ 339.84750 158.8
[M-H]- 315.85100 151.2
[M+NH4]+ 334.89210 165.5
[M+K]+ 355.82144 144.1
[M+H-H2O]+ 299.85554 146.0
[M+HCOO]- 361.85648 152.3
[M+CH3COO]- 375.87213 195.5
[M+Na-2H]- 337.83295 146.9
[M]+ 316.85773 166.5
[M]- 316.85883 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe