CID 4181362

1-nitro-3-[(4-nitrophenyl)thio]benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.02048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.02776 159.5
[M+Na]+ 299.00970 164.6
[M-H]- 275.01320 166.1
[M+NH4]+ 294.05430 173.2
[M+K]+ 314.98364 152.6
[M+H-H2O]+ 259.01774 160.3
[M+HCOO]- 321.01868 180.2
[M+CH3COO]- 335.03433 186.3
[M+Na-2H]- 296.99515 166.1
[M]+ 276.01993 156.9
[M]- 276.02103 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

No patent data available for this compound.