CID 13526

Demeton-s-methyl

Structural Information

Molecular Formula

C₆H₁₅O₃PS₂

SMILES

CCSCCSP(=O)(OC)OC

InChI

InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3

InChIKey

WEBQKRLKWNIYKK-UHFFFAOYSA-N

Compound name

1-dimethoxyphosphorylsulfanyl-2-ethylsulfanylethane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 27
References: 24341
Patents: 230.02002 Da
Monoisotopic Mass: 1.0
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]+	231.027296	145.4
[M+Na]+	253.009238	152.0
[M-H]-	229.012744	144.4
[M+NH4]+	248.053843	164.6
[M+K]+	268.983178	150.0
[M+H-H2O]+	213.017280	137.4
[M+HCOO]-	275.018221	163.1
[M+CH3COO]-	289.033871	188.2
[M+Na-2H]-	250.994686	144.4
[M]+	230.01947142	153.4
[M]-	230.02056858	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe