CID 1250808

Dibenzyl (4-nitrophenyl)sulfonyldithioimidocarbonate

Structural Information

Molecular Formula
C21H18N2O4S3
SMILES
C1=CC=C(C=C1)CSC(=NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3
InChI
InChI=1S/C21H18N2O4S3/c24-23(25)19-11-13-20(14-12-19)30(26,27)22-21(28-15-17-7-3-1-4-8-17)29-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey
STOUCLKGQYOHSV-UHFFFAOYSA-N
Compound name
N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.04288 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.05016 204.6
[M+Na]+ 481.03210 207.6
[M-H]- 457.03560 212.4
[M+NH4]+ 476.07670 211.7
[M+K]+ 497.00604 194.6
[M+H-H2O]+ 441.04014 198.7
[M+HCOO]- 503.04108 212.9
[M+CH3COO]- 517.05673 221.6
[M+Na-2H]- 479.01755 209.8
[M]+ 458.04233 203.0
[M]- 458.04343 203.0
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.