CID 4181362

53566-73-7

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.