CID 393139

Nsc694552

Structural Information

Molecular Formula
C22H18N2O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H18N2O5S2/c1-15(25)24-31(28,29)18-13-11-17(12-14-18)23-21(26)19-9-5-6-10-20(19)30-22(27)16-7-3-2-4-8-16/h2-14H,1H3,(H,23,26)(H,24,25)
InChIKey
FXNICCBCOUYOTQ-UHFFFAOYSA-N
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.0657 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.07298 204.7
[M+Na]+ 477.05492 208.7
[M-H]- 453.05842 212.9
[M+NH4]+ 472.09952 212.0
[M+K]+ 493.02886 202.5
[M+H-H2O]+ 437.06296 195.3
[M+HCOO]- 499.06390 216.1
[M+CH3COO]- 513.07955 229.6
[M+Na-2H]- 475.04037 206.5
[M]+ 454.06515 207.0
[M]- 454.06625 207.0
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.