CID 550530

1,5-bis(4-nitrophenoxy)pentane

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 182.2
[M+Na]+ 369.10572 195.7
[M+NH4]+ 364.15032 191.4
[M+K]+ 385.07966 197.0
[M-H]- 345.10922 187.9
[M+Na-2H]- 367.09117 188.6
[M]+ 346.11595 184.7
[M]- 346.11705 184.7
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