CID 99789

Diethyl 1-phenylethylphosphonate

Structural Information

Molecular Formula

C₁₂H₁₉O₃P

SMILES

CCOP(=O)(C(C)C1=CC=CC=C1)OCC

InChI

InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

InChIKey

FODNNPZZKXOLLX-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 165
Patents: 242.10718 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.11446	158.3
[M+Na]+	265.09640	164.2
[M-H]-	241.09990	160.4
[M+NH4]+	260.14100	176.3
[M+K]+	281.07034	163.3
[M+H-H2O]+	225.10444	149.9
[M+HCOO]-	287.10538	185.3
[M+CH3COO]-	301.12103	193.8
[M+Na-2H]-	263.08185	160.5
[M]+	242.10663	163.3
[M]-	242.10773	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe