CID 14122

Diethyl benzylphosphonate

Structural Information

Molecular Formula

C₁₁H₁₇O₃P

SMILES

CCOP(=O)(CC1=CC=CC=C1)OCC

InChI

InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChIKey

AIPRAPZUGUTQKX-UHFFFAOYSA-N

Compound name

diethoxyphosphorylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 2343
Patents: 228.09154 Da
Monoisotopic Mass: 1.7
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]+	229.09882	153.6
[M+Na]+	251.08076	160.2
[M-H]-	227.08426	155.7
[M+NH4]+	246.12536	172.2
[M+K]+	267.05470	159.0
[M+H-H2O]+	211.08880	145.2
[M+HCOO]-	273.08974	181.9
[M+CH3COO]-	287.10539	190.0
[M+Na-2H]-	249.06621	157.5
[M]+	228.09099	158.9
[M]-	228.09209	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe