CID 363892

Benzene, 1,1'-thiobis[2-nitro-

Structural Information

Molecular Formula
C12H8N2O4S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4S/c15-13(16)9-5-1-3-7-11(9)19-12-8-4-2-6-10(12)14(17)18/h1-8H
InChIKey
MXWVNAOIXKIIJK-UHFFFAOYSA-N
Compound name
1-nitro-2-(2-nitrophenyl)sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

184
Patents

276.02048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.027756 159.5
[M+Na]+ 299.009698 164.6
[M-H]- 275.013204 166.1
[M+NH4]+ 294.054303 173.2
[M+K]+ 314.983638 152.6
[M+H-H2O]+ 259.017740 160.3
[M+HCOO]- 321.018681 180.2
[M+CH3COO]- 335.034331 186.3
[M+Na-2H]- 296.995146 166.1
[M]+ 276.01993142 156.9
[M]- 276.02102858 156.9
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

patents stripe