CID 270649

1,3-bis(3-nitrophenoxy)propane

Structural Information

Molecular Formula
C15H14N2O6
SMILES
C1=CC(=CC(=C1)OCCCOC2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O6/c18-16(19)12-4-1-6-14(10-12)22-8-3-9-23-15-7-2-5-13(11-15)17(20)21/h1-2,4-7,10-11H,3,8-9H2
InChIKey
WPUUBEBNMZPNCP-UHFFFAOYSA-N
Compound name
1-nitro-3-[3-(3-nitrophenoxy)propoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.08517 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.092446 173.5
[M+Na]+ 341.074388 177.3
[M-H]- 317.077894 179.6
[M+NH4]+ 336.118993 184.9
[M+K]+ 357.048328 167.0
[M+H-H2O]+ 301.082430 173.4
[M+HCOO]- 363.083371 198.7
[M+CH3COO]- 377.099021 195.5
[M+Na-2H]- 339.059836 181.4
[M]+ 318.08462142 173.3
[M]- 318.08571858 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

No literature data available for this compound.

Patent stripe

patents stripe