CID 522997

Diethyl acetylphosphonate

Structural Information

Molecular Formula

C₆H₁₃O₄P

SMILES

CCOP(=O)(C(=O)C)OCC

InChI

InChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h4-5H2,1-3H3

InChIKey

YOHJPFQGGNEGSE-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 142
Patents: 180.05515 Da
Monoisotopic Mass: 0.0
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]+	181.06243	138.5
[M+Na]+	203.04437	146.1
[M-H]-	179.04787	138.0
[M+NH4]+	198.08897	159.3
[M+K]+	219.01831	147.2
[M+H-H2O]+	163.05241	132.1
[M+HCOO]-	225.05335	166.4
[M+CH3COO]-	239.06900	181.4
[M+Na-2H]-	201.02982	141.9
[M]+	180.05460	145.0
[M]-	180.05570	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe