CID 393138

Nsc694551

Structural Information

Molecular Formula
C23H20N2O6S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H20N2O6S2/c1-15(26)25-33(29,30)19-13-9-17(10-14-19)24-22(27)20-5-3-4-6-21(20)32-23(28)16-7-11-18(31-2)12-8-16/h3-14H,1-2H3,(H,24,27)(H,25,26)
InChIKey
LNCCELYKXWHZHF-UHFFFAOYSA-N
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] 4-methoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.0763 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.08358 211.6
[M+Na]+ 507.06552 215.3
[M-H]- 483.06902 219.7
[M+NH4]+ 502.11012 217.7
[M+K]+ 523.03946 209.9
[M+H-H2O]+ 467.07356 201.8
[M+HCOO]- 529.07450 222.8
[M+CH3COO]- 543.09015 235.9
[M+Na-2H]- 505.05097 212.8
[M]+ 484.07575 215.8
[M]- 484.07685 215.8
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.