CID 3106068

1,3-bis(4-nitrophenoxy)benzene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

352.06955 Da
Monoisotopic Mass

5.2
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

literature stripe

Patent stripe

patents stripe