CID 14655

Benzene, 1,1'-thiobis[4-nitro-

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

1
References

212
Patents

276.02048 Da
Monoisotopic Mass

3.5
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