CID 10857882

Diethyl 2-oxoheptyl phosphonate

Structural Information

Molecular Formula

C₁₁H₂₃O₄P

SMILES

CCCCCC(=O)CP(=O)(OCC)OCC

InChI

InChI=1S/C11H23O4P/c1-4-7-8-9-11(12)10-16(13,14-5-2)15-6-3/h4-10H2,1-3H3

InChIKey

DFXYFRLRTGSPPR-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylheptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 250.13339 Da
Monoisotopic Mass: 1.9
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]+	251.14067	162.8
[M+Na]+	273.12261	168.2
[M-H]-	249.12611	161.2
[M+NH4]+	268.16721	180.7
[M+K]+	289.09655	168.0
[M+H-H2O]+	233.13065	155.2
[M+HCOO]-	295.13159	188.9
[M+CH3COO]-	309.14724	196.5
[M+Na-2H]-	271.10806	163.4
[M]+	250.13284	171.0
[M]-	250.13394	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe