CID 393675

Nsc696051

Structural Information

Molecular Formula
C12H9BrClNO3S2
SMILES
CC(=O)NC1=C(C=C(S1)Br)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9BrClNO3S2/c1-7(16)15-12-10(6-11(13)19-12)20(17,18)9-4-2-8(14)3-5-9/h2-6H,1H3,(H,15,16)
InChIKey
ZMIXRLWPIXXUAN-UHFFFAOYSA-N
Compound name
N-[5-bromo-3-(4-chlorophenyl)sulfonylthiophen-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.8896 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.89688 163.8
[M+Na]+ 415.87882 178.1
[M-H]- 391.88232 174.1
[M+NH4]+ 410.92342 182.7
[M+K]+ 431.85276 163.1
[M+H-H2O]+ 375.88686 165.1
[M+HCOO]- 437.88780 172.5
[M+CH3COO]- 451.90345 208.9
[M+Na-2H]- 413.86427 166.8
[M]+ 392.88905 187.7
[M]- 392.89015 187.7
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

No patent data available for this compound.