CID 199692

Dibutyl allylphosphonate

Structural Information

Molecular Formula

C₁₁H₂₃O₃P

SMILES

CCCCOP(=O)(CC=C)OCCCC

InChI

InChI=1S/C11H23O3P/c1-4-7-9-13-15(12,11-6-3)14-10-8-5-2/h6H,3-5,7-11H2,1-2H3

InChIKey

KDBATBQFNNDWCG-UHFFFAOYSA-N

Compound name

1-[butoxy(prop-2-enyl)phosphoryl]oxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 234.13849 Da
Monoisotopic Mass: 2.6
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]+	235.14577	160.3
[M+Na]+	257.12771	166.1
[M-H]-	233.13121	158.7
[M+NH4]+	252.17231	179.0
[M+K]+	273.10165	164.8
[M+H-H2O]+	217.13575	152.9
[M+HCOO]-	279.13669	187.2
[M+CH3COO]-	293.15234	193.8
[M+Na-2H]-	255.11316	161.9
[M]+	234.13794	167.8
[M]-	234.13904	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe