CID 76391

P-nitrophenyl ethyl pentylphosphonate

Structural Information

Molecular Formula
C13H20NO5P
SMILES
CCCCCP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H20NO5P/c1-3-5-6-11-20(17,18-4-2)19-13-9-7-12(8-10-13)14(15)16/h7-10H,3-6,11H2,1-2H3
InChIKey
WVEDKNWZBPHSRJ-UHFFFAOYSA-N
Compound name
1-[ethoxy(pentyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1079 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11518 165.5
[M+Na]+ 324.09712 176.1
[M+NH4]+ 319.14172 171.1
[M+K]+ 340.07106 173.7
[M-H]- 300.10062 166.4
[M+Na-2H]- 322.08257 169.4
[M]+ 301.10735 166.9
[M]- 301.10845 166.9
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.