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
2
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]+ 353.076826 181.2
[M+Na]+ 375.058768 184.8
[M-H]- 351.062274 190.4
[M+NH4]+ 370.103373 190.5
[M+K]+ 391.032708 173.7
[M+H-H2O]+ 335.066810 179.4
[M+HCOO]- 397.067751 206.1
[M+CH3COO]- 411.083401 201.7
[M+Na-2H]- 373.044216 189.2
[M]+ 352.06900142 179.6
[M]- 352.07009858 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