CID 6328721

Dioctyl phosphonate

Structural Information

Molecular Formula

C₁₆H₃₄O₃P

SMILES

CCCCCCCCO[P+](=O)OCCCCCCCC

InChI

InChI=1S/C16H34O3P/c1-3-5-7-9-11-13-15-18-20(17)19-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/q+1

InChIKey

PLSFNSJUKGEOSL-UHFFFAOYSA-N

Compound name

dioctoxy(oxo)phosphanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3911
Patents: 305.22455 Da
Monoisotopic Mass: 6.8
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]+	306.23183	186.3
[M+Na]+	328.21377	189.1
[M-H]-	304.21727	183.9
[M+NH4]+	323.25837	190.1
[M+K]+	344.18771	181.8
[M+H-H2O]+	288.22181	180.1
[M+HCOO]-	350.22275	211.5
[M+CH3COO]-	364.23840	203.4
[M+Na-2H]-	326.19922	185.5
[M]+	305.22400	194.8
[M]-	305.22510	194.8

Literature stripe

literature stripe

Patent stripe

patents stripe