CID 2784309

Diethyl (prop-1-yn-1-yl)phosphonate

Structural Information

Molecular Formula

C₇H₁₃O₃P

SMILES

CCOP(=O)(C#CC)OCC

InChI

InChI=1S/C7H13O3P/c1-4-7-11(8,9-5-2)10-6-3/h5-6H2,1-3H3

InChIKey

QJUYNZSVUSXZFS-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylprop-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 176.06023 Da
Monoisotopic Mass: 1.1
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]+	177.06751	132.8
[M+Na]+	199.04945	142.4
[M-H]-	175.05295	131.8
[M+NH4]+	194.09405	151.8
[M+K]+	215.02339	141.8
[M+H-H2O]+	159.05749	120.8
[M+HCOO]-	221.05843	155.1
[M+CH3COO]-	235.07408	188.5
[M+Na-2H]-	197.03490	136.7
[M]+	176.05968	133.1
[M]-	176.06078	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe