CID 210008

Acethion acid

Structural Information

Molecular Formula

C₆H₁₃O₄PS₂

SMILES

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

InChI

InChI=1S/C6H13O4PS2/c1-3-9-11(12,10-4-2)13-5-6(7)8/h3-5H2,1-2H3,(H,7,8)

InChIKey

YKLHDDRDTMJRJK-UHFFFAOYSA-N

Compound name

2-diethoxyphosphinothioylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 243.99928 Da
Monoisotopic Mass: 2.0
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]+	245.006556	148.0
[M+Na]+	266.988498	153.7
[M-H]-	242.992004	145.3
[M+NH4]+	262.033103	165.5
[M+K]+	282.962438	151.1
[M+H-H2O]+	226.996540	140.1
[M+HCOO]-	288.997481	163.5
[M+CH3COO]-	303.013131	187.4
[M+Na-2H]-	264.973946	146.0
[M]+	243.99873142	154.1
[M]-	243.99982858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe