CID 5272050

Ethyl hydrogen heptylphosphonate

Structural Information

Molecular Formula

C₉H₂₁O₃P

SMILES

CCCCCCCP(=O)(O)OCC

InChI

InChI=1S/C9H21O3P/c1-3-5-6-7-8-9-13(10,11)12-4-2/h3-9H2,1-2H3,(H,10,11)

InChIKey

HCDLTAHUJKIXJE-UHFFFAOYSA-N

Compound name

ethoxy(heptyl)phosphinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 208.12283 Da
Monoisotopic Mass: 2.2
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]+	209.13011	153.9
[M+Na]+	231.11205	159.7
[M-H]-	207.11555	151.1
[M+NH4]+	226.15665	172.9
[M+K]+	247.08599	158.6
[M+H-H2O]+	191.12009	146.9
[M+HCOO]-	253.12103	179.6
[M+CH3COO]-	267.13668	186.0
[M+Na-2H]-	229.09750	155.8
[M]+	208.12228	159.3
[M]-	208.12338	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe