CID 76817

3309-78-2

Structural Information

Molecular Formula

C₇H₁₃O₃PS

SMILES

CCOP(=O)(OCC)SCC#C

InChI

InChI=1S/C7H13O3PS/c1-4-7-12-11(8,9-5-2)10-6-3/h1H,5-7H2,2-3H3

InChIKey

YWNBQUFJHSECNB-UHFFFAOYSA-N

Compound name

3-diethoxyphosphorylsulfanylprop-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.0323 Da
Monoisotopic Mass: 0.8
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]+	209.03958	139.7
[M+Na]+	231.02152	149.1
[M-H]-	207.02502	139.4
[M+NH4]+	226.06612	158.1
[M+K]+	246.99546	148.4
[M+H-H2O]+	191.02956	127.2
[M+HCOO]-	253.03050	157.5
[M+CH3COO]-	267.04615	192.5
[M+Na-2H]-	229.00697	140.7
[M]+	208.03175	141.8
[M]-	208.03285	141.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.