CID 7568

4,4'-dinitrodiphenyl ether

Structural Information

Molecular Formula

C₁₂H₈N₂O₅

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H

InChIKey

MWAGUKZCDDRDCS-UHFFFAOYSA-N

Compound name

1-nitro-4-(4-nitrophenoxy)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1993
Patents: 260.04333 Da
Monoisotopic Mass: 3.7
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]+	261.05061	156.9
[M+Na]+	283.03255	172.0
[M+NH4]+	278.07715	164.6
[M+K]+	299.00649	170.4
[M-H]-	259.03605	163.3
[M+Na-2H]-	281.01800	165.2
[M]+	260.04278	160.7
[M]-	260.04388	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe