CID 53434944

Dtxsid70700727

Structural Information

Molecular Formula
C10H13BrClNO4S2
SMILES
COCCCNS(=O)(=O)C1=C(C=C(S1)Cl)C(=O)CBr
InChI
InChI=1S/C10H13BrClNO4S2/c1-17-4-2-3-13-19(15,16)10-7(8(14)6-11)5-9(12)18-10/h5,13H,2-4,6H2,1H3
InChIKey
HQCMFGKNJJPGIA-UHFFFAOYSA-N
Compound name
3-(2-bromoacetyl)-5-chloro-N-(3-methoxypropyl)thiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.9158 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.92308 163.1
[M+Na]+ 411.90502 175.6
[M-H]- 387.90852 169.7
[M+NH4]+ 406.94962 181.8
[M+K]+ 427.87896 161.0
[M+H-H2O]+ 371.91306 163.9
[M+HCOO]- 433.91400 170.8
[M+CH3COO]- 447.92965 208.8
[M+Na-2H]- 409.89047 165.4
[M]+ 388.91525 188.8
[M]- 388.91635 188.8
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.