CID 70604

Diethyl octylphosphonate

Structural Information

Molecular Formula

C₁₂H₂₇O₃P

SMILES

CCCCCCCCP(=O)(OCC)OCC

InChI

InChI=1S/C12H27O3P/c1-4-7-8-9-10-11-12-16(13,14-5-2)15-6-3/h4-12H2,1-3H3

InChIKey

MVDVRXOWIPONFY-UHFFFAOYSA-N

Compound name

1-diethoxyphosphoryloctane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 96
Patents: 250.16978 Da
Monoisotopic Mass: 3.6
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]+	251.177056	167.0
[M+Na]+	273.158998	172.0
[M-H]-	249.162504	165.2
[M+NH4]+	268.203603	185.2
[M+K]+	289.132938	171.2
[M+H-H2O]+	233.167040	159.3
[M+HCOO]-	295.167981	193.3
[M+CH3COO]-	309.183631	197.8
[M+Na-2H]-	271.144446	168.0
[M]+	250.16923142	175.6
[M]-	250.17032858	175.6

Literature stripe

literature stripe

Patent stripe

patents stripe