CID 66113

Methyl diethylphosphonoacetate

Structural Information

Molecular Formula

C₇H₁₅O₅P

SMILES

CCOP(=O)(CC(=O)OC)OCC

InChI

InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3

InChIKey

CTSAXXHOGZNKJR-UHFFFAOYSA-N

Compound name

methyl 2-diethoxyphosphorylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2673
Patents: 210.0657 Da
Monoisotopic Mass: 0.1
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]+	211.07298	145.8
[M+Na]+	233.05492	152.9
[M-H]-	209.05842	145.0
[M+NH4]+	228.09952	165.4
[M+K]+	249.02886	154.3
[M+H-H2O]+	193.06296	138.9
[M+HCOO]-	255.06390	173.6
[M+CH3COO]-	269.07955	185.8
[M+Na-2H]-	231.04037	148.8
[M]+	210.06515	154.0
[M]-	210.06625	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe