CID 550530

4,4'-(pentamethylenedioxy)-bis-(nitrobenzene)

Structural Information

Molecular Formula
C17H18N2O6
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCCCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N2O6/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2
InChIKey
PALCOFOSTAKMDG-UHFFFAOYSA-N
Compound name
1-nitro-4-[5-(4-nitrophenoxy)pentoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

346.1165 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 183.2
[M+Na]+ 369.10572 186.0
[M-H]- 345.10922 188.9
[M+NH4]+ 364.15032 193.4
[M+K]+ 385.07966 175.3
[M+H-H2O]+ 329.11376 182.6
[M+HCOO]- 391.11470 207.6
[M+CH3COO]- 405.13035 201.3
[M+Na-2H]- 367.09117 190.0
[M]+ 346.11595 183.6
[M]- 346.11705 183.6
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