CID 5141422

1,5-bis(3-nitrophenoxy)pentane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

346.1165 Da
Monoisotopic Mass

4.3
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

No literature data available for this compound.

Patent stripe

patents stripe