CID 104683

1,3-bis(3-nitrophenoxy)benzene

Structural Information

Molecular Formula
C18H12N2O6
SMILES
C1=CC(=CC(=C1)OC2=CC(=CC=C2)OC3=CC=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O6/c21-19(22)13-4-1-6-15(10-13)25-17-8-3-9-18(12-17)26-16-7-2-5-14(11-16)20(23)24/h1-12H
InChIKey
NYKPGQHPZCGOFF-UHFFFAOYSA-N
Compound name
1-nitro-3-[3-(3-nitrophenoxy)phenoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

352.06955 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07683 181.2
[M+Na]+ 375.05877 184.8
[M-H]- 351.06227 190.4
[M+NH4]+ 370.10337 190.5
[M+K]+ 391.03271 173.7
[M+H-H2O]+ 335.06681 179.4
[M+HCOO]- 397.06775 206.1
[M+CH3COO]- 411.08340 201.7
[M+Na-2H]- 373.04422 189.2
[M]+ 352.06900 179.6
[M]- 352.07010 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe