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]+ 333.108106 178.4
[M+Na]+ 355.090048 181.7
[M-H]- 331.093554 184.3
[M+NH4]+ 350.134653 189.1
[M+K]+ 371.063988 171.2
[M+H-H2O]+ 315.098090 178.0
[M+HCOO]- 377.099031 203.1
[M+CH3COO]- 391.114681 198.4
[M+Na-2H]- 353.075496 185.7
[M]+ 332.10028142 178.5
[M]- 332.10137858 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.