CID 256293

1,3-bis(4-nitrophenoxy)propane

Structural Information

Molecular Formula
C15H14N2O6
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2
InChIKey
LWXLFOWPHMXKCX-UHFFFAOYSA-N
Compound name
1-nitro-4-[3-(4-nitrophenoxy)propoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

318.08517 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09245 173.5
[M+Na]+ 341.07439 177.3
[M-H]- 317.07789 179.6
[M+NH4]+ 336.11899 184.9
[M+K]+ 357.04833 167.0
[M+H-H2O]+ 301.08243 173.4
[M+HCOO]- 363.08337 198.7
[M+CH3COO]- 377.09902 195.5
[M+Na-2H]- 339.05984 181.4
[M]+ 318.08462 173.3
[M]- 318.08572 173.3
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