CID 393137

Nsc694550

Structural Information

Molecular Formula
C17H16N2O5S2
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC(=O)C
InChI
InChI=1S/C17H16N2O5S2/c1-11(20)19-26(23,24)14-9-7-13(8-10-14)18-17(22)15-5-3-4-6-16(15)25-12(2)21/h3-10H,1-2H3,(H,18,22)(H,19,20)
InChIKey
KWLSQADVBIPBIW-UHFFFAOYSA-N
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.05005 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.05733 188.4
[M+Na]+ 415.03927 193.1
[M-H]- 391.04277 193.9
[M+NH4]+ 410.08387 198.7
[M+K]+ 431.01321 187.9
[M+H-H2O]+ 375.04731 180.1
[M+HCOO]- 437.04825 199.8
[M+CH3COO]- 451.06390 218.8
[M+Na-2H]- 413.02472 189.3
[M]+ 392.04950 191.4
[M]- 392.05060 191.4
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.