CID 165062

3015-71-2

Structural Information

Molecular Formula
C17H20NO5P
SMILES
CCOP(=O)(CCCC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H20NO5P/c1-2-22-24(21,14-6-9-15-7-4-3-5-8-15)23-17-12-10-16(11-13-17)18(19)20/h3-5,7-8,10-13H,2,6,9,14H2,1H3
InChIKey
PQLURGVJXJUVJX-UHFFFAOYSA-N
Compound name
1-[ethoxy(3-phenylpropyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1079 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11518 182.0
[M+Na]+ 372.09712 186.1
[M-H]- 348.10062 187.2
[M+NH4]+ 367.14172 194.2
[M+K]+ 388.07106 179.6
[M+H-H2O]+ 332.10516 175.7
[M+HCOO]- 394.10610 210.5
[M+CH3COO]- 408.12175 206.1
[M+Na-2H]- 370.08257 187.1
[M]+ 349.10735 185.2
[M]- 349.10845 185.2
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.