CID 393672

Nsc696048

Structural Information

Molecular Formula
C12H10ClNO3S2
SMILES
CC(=O)NC1=C(C=CS1)S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H10ClNO3S2/c1-8(15)14-12-11(6-7-18-12)19(16,17)10-4-2-9(13)3-5-10/h2-7H,1H3,(H,14,15)
InChIKey
JIRNGKBQVUQUQY-UHFFFAOYSA-N
Compound name
N-[3-(4-chlorophenyl)sulfonylthiophen-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.97906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.98634 168.7
[M+Na]+ 337.96828 178.6
[M-H]- 313.97178 176.3
[M+NH4]+ 333.01288 186.5
[M+K]+ 353.94222 172.3
[M+H-H2O]+ 297.97632 163.9
[M+HCOO]- 359.97726 178.9
[M+CH3COO]- 373.99291 199.3
[M+Na-2H]- 335.95373 169.3
[M]+ 314.97851 174.1
[M]- 314.97961 174.1
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.