CID 1809268

1,4-bis(2-nitrophenoxy)butane

Structural Information

Molecular Formula
C16H16N2O6
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OCCCCOC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O6/c19-17(20)13-7-1-3-9-15(13)23-11-5-6-12-24-16-10-4-2-8-14(16)18(21)22/h1-4,7-10H,5-6,11-12H2
InChIKey
UCELHKBWYHTDNR-UHFFFAOYSA-N
Compound name
1-nitro-2-[4-(2-nitrophenoxy)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.10083 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 178.4
[M+Na]+ 355.09005 181.7
[M-H]- 331.09355 184.3
[M+NH4]+ 350.13465 189.1
[M+K]+ 371.06399 171.2
[M+H-H2O]+ 315.09809 178.0
[M+HCOO]- 377.09903 203.1
[M+CH3COO]- 391.11468 198.4
[M+Na-2H]- 353.07550 185.7
[M]+ 332.10028 178.5
[M]- 332.10138 178.5
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

No patent data available for this compound.