CID 580181

Dimethyl (2-oxoheptyl)phosphonate

Structural Information

Molecular Formula

C₉H₁₉O₄P

SMILES

CCCCCC(=O)CP(=O)(OC)OC

InChI

InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3

InChIKey

LQZCYXCHWNQBKX-UHFFFAOYSA-N

Compound name

1-dimethoxyphosphorylheptan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 850
Patents: 222.1021 Da
Monoisotopic Mass: 2.8
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]+	223.109376	153.1
[M+Na]+	245.091318	159.4
[M-H]-	221.094824	152.0
[M+NH4]+	240.135923	172.2
[M+K]+	261.065258	159.7
[M+H-H2O]+	205.099360	146.0
[M+HCOO]-	267.100301	179.9
[M+CH3COO]-	281.115951	190.5
[M+Na-2H]-	243.076766	154.8
[M]+	222.10155142	160.7
[M]-	222.10264858	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe