CID 393676

Nsc696052

Structural Information

Molecular Formula
C12H9ClN2O5S2
SMILES
CC(=O)NC1=C(C=C(S1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClN2O5S2/c1-7(16)14-12-10(6-11(21-12)15(17)18)22(19,20)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,16)
InChIKey
MXDQHZXKGXZCMO-UHFFFAOYSA-N
Compound name
N-[3-(4-chlorophenyl)sulfonyl-5-nitrothiophen-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.96414 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.97142 177.3
[M+Na]+ 382.95336 184.4
[M-H]- 358.95686 184.4
[M+NH4]+ 377.99796 191.5
[M+K]+ 398.92730 174.5
[M+H-H2O]+ 342.96140 176.3
[M+HCOO]- 404.96234 187.8
[M+CH3COO]- 418.97799 201.2
[M+Na-2H]- 380.93881 180.3
[M]+ 359.96359 180.2
[M]- 359.96469 180.2
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.