CID 17239

Demeton-s sulfone

Structural Information

Molecular Formula

C₈H₁₉O₅PS₂

SMILES

CCOP(=O)(OCC)SCCS(=O)(=O)CC

InChI

InChI=1S/C8H19O5PS2/c1-4-12-14(9,13-5-2)15-7-8-16(10,11)6-3/h4-8H2,1-3H3

InChIKey

VMXCTQSDRPKAOC-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylsulfanyl-2-ethylsulfonylethane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 16
Patents: 290.04117 Da
Monoisotopic Mass: 0.1
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]+	291.048446	160.9
[M+Na]+	313.030388	166.8
[M-H]-	289.033894	159.4
[M+NH4]+	308.074993	177.3
[M+K]+	329.004328	164.4
[M+H-H2O]+	273.038430	152.6
[M+HCOO]-	335.039371	177.4
[M+CH3COO]-	349.055021	196.6
[M+Na-2H]-	311.015836	160.9
[M]+	290.04062142	170.3
[M]-	290.04171858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe