CID 3050

Diethyl 4-methylbenzylphosphonate

Structural Information

Molecular Formula

C₁₂H₁₉O₃P

SMILES

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

InChI

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

InChIKey

QKGBKPZAXXBLJE-UHFFFAOYSA-N

Compound name

1-(diethoxyphosphorylmethyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 400
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	157.5
[M+Na]+	265.09640	164.7
[M-H]-	241.09990	159.9
[M+NH4]+	260.14100	176.0
[M+K]+	281.07034	163.3
[M+H-H2O]+	225.10444	149.2
[M+HCOO]-	287.10538	185.5
[M+CH3COO]-	301.12103	194.1
[M+Na-2H]-	263.08185	160.3
[M]+	242.10663	163.6
[M]-	242.10773	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe