CID 13524

Acethion

Structural Information

Molecular Formula

C₈H₁₇O₄PS₂

SMILES

CCOC(=O)CSP(=S)(OCC)OCC

InChI

InChI=1S/C8H17O4PS2/c1-4-10-8(9)7-15-13(14,11-5-2)12-6-3/h4-7H2,1-3H3

InChIKey

AISZOMRXKKCPIS-UHFFFAOYSA-N

Compound name

ethyl 2-diethoxyphosphinothioylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 3971
Patents: 272.03058 Da
Monoisotopic Mass: 2.7
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]+	273.03786	156.4
[M+Na]+	295.01980	161.9
[M-H]-	271.02330	154.9
[M+NH4]+	290.06440	173.6
[M+K]+	310.99374	159.7
[M+H-H2O]+	255.02784	148.0
[M+HCOO]-	317.02878	172.9
[M+CH3COO]-	331.04443	195.1
[M+Na-2H]-	293.00525	153.9
[M]+	272.03003	165.0
[M]-	272.03113	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe