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

0
Patents

346.1165 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.123776 183.2
[M+Na]+ 369.105718 186.0
[M-H]- 345.109224 188.9
[M+NH4]+ 364.150323 193.4
[M+K]+ 385.079658 175.3
[M+H-H2O]+ 329.113760 182.6
[M+HCOO]- 391.114701 207.6
[M+CH3COO]- 405.130351 201.3
[M+Na-2H]- 367.091166 190.0
[M]+ 346.11595142 183.6
[M]- 346.11704858 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