CID 80034

Dibutyl octylphosphonate

Structural Information

Molecular Formula

C₁₆H₃₅O₃P

SMILES

CCCCCCCCP(=O)(OCCCC)OCCCC

InChI

InChI=1S/C16H35O3P/c1-4-7-10-11-12-13-16-20(17,18-14-8-5-2)19-15-9-6-3/h4-16H2,1-3H3

InChIKey

AKYZQUHZKDCACI-UHFFFAOYSA-N

Compound name

1-dibutoxyphosphoryloctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 306.2324 Da
Monoisotopic Mass: 5.4
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]+	307.23968	185.9
[M+Na]+	329.22162	189.2
[M-H]-	305.22512	183.3
[M+NH4]+	324.26622	201.8
[M+K]+	345.19556	187.3
[M+H-H2O]+	289.22966	177.3
[M+HCOO]-	351.23060	210.8
[M+CH3COO]-	365.24625	209.8
[M+Na-2H]-	327.20707	184.7
[M]+	306.23185	195.9
[M]-	306.23295	195.9

Literature stripe

literature stripe

Patent stripe

patents stripe