CID 120944

Ketothion

Structural Information

Molecular Formula

C₇H₁₅O₃PS₂

SMILES

CCOP(=S)(OCC)SCC(=O)C

InChI

InChI=1S/C7H15O3PS2/c1-4-9-11(12,10-5-2)13-6-7(3)8/h4-6H2,1-3H3

InChIKey

OPSAUVQHNICVGJ-UHFFFAOYSA-N

Compound name

1-diethoxyphosphinothioylsulfanylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.02002 Da
Monoisotopic Mass: 2.1
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]+	243.02730	148.8
[M+Na]+	265.00924	154.9
[M-H]-	241.01274	147.6
[M+NH4]+	260.05384	167.3
[M+K]+	280.98318	152.5
[M+H-H2O]+	225.01728	140.7
[M+HCOO]-	287.01822	165.3
[M+CH3COO]-	301.03387	190.9
[M+Na-2H]-	262.99469	146.4
[M]+	242.01947	155.8
[M]-	242.02057	155.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.