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

1
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

No literature data available for this compound.

Patent stripe

patents stripe