CID 257549

Nsc85655

Structural Information

Molecular Formula
C12H8ClNO4S2
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])SS(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H8ClNO4S2/c13-9-5-7-10(8-6-9)20(17,18)19-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKey
DCGXFUGLPORMCX-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfonylsulfanyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.9583 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.96558 166.9
[M+Na]+ 351.94752 174.5
[M-H]- 327.95102 173.6
[M+NH4]+ 346.99212 180.8
[M+K]+ 367.92146 163.9
[M+H-H2O]+ 311.95556 165.2
[M+HCOO]- 373.95650 176.6
[M+CH3COO]- 387.97215 194.4
[M+Na-2H]- 349.93297 171.9
[M]+ 328.95775 169.3
[M]- 328.95885 169.3
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.