CID 164976

O,s-diethyl ethylphosphonothioate

Structural Information

Molecular Formula

C₆H₁₅O₂PS

SMILES

CCOP(=O)(CC)SCC

InChI

InChI=1S/C6H15O2PS/c1-4-8-9(7,5-2)10-6-3/h4-6H2,1-3H3

InChIKey

ROHZJRLOFLALPG-UHFFFAOYSA-N

Compound name

1-[ethyl(ethylsulfanyl)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 182.05304 Da
Monoisotopic Mass: 1.4
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]+	183.06032	139.3
[M+Na]+	205.04226	146.7
[M-H]-	181.04576	138.8
[M+NH4]+	200.08686	160.7
[M+K]+	221.01620	145.9
[M+H-H2O]+	165.05030	132.3
[M+HCOO]-	227.05124	162.4
[M+CH3COO]-	241.06689	181.5
[M+Na-2H]-	203.02771	140.1
[M]+	182.05249	145.8
[M]-	182.05359	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe