CID 446896

N-hexylphosphonate ethyl ester

Structural Information

Molecular Formula

C₈H₁₉O₃P

SMILES

CCCCCCP(=O)(O)OCC

InChI

InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

InChIKey

XPLOQMVUXWZLET-UHFFFAOYSA-N

Compound name

ethoxy(hexyl)phosphinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 6928
Patents: 194.10718 Da
Monoisotopic Mass: 1.6
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]+	195.11446	149.1
[M+Na]+	217.09640	155.3
[M-H]-	193.09990	146.5
[M+NH4]+	212.14100	168.7
[M+K]+	233.07034	154.5
[M+H-H2O]+	177.10444	142.4
[M+HCOO]-	239.10538	175.2
[M+CH3COO]-	253.12103	183.0
[M+Na-2H]-	215.08185	151.6
[M]+	194.10663	154.1
[M]-	194.10773	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe