CID 24723

Demeton-s

Structural Information

Molecular Formula

C₈H₁₉O₃PS₂

SMILES

CCOP(=O)(OCC)SCCSCC

InChI

InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

InChIKey

GRPRVIYRYGLIJU-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 3
References: 10432
Patents: 258.05133 Da
Monoisotopic Mass: 2.3
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]+	259.058606	154.2
[M+Na]+	281.040548	159.9
[M-H]-	257.044054	152.7
[M+NH4]+	276.085153	172.2
[M+K]+	297.014488	157.4
[M+H-H2O]+	241.048590	145.8
[M+HCOO]-	303.049531	171.3
[M+CH3COO]-	317.065181	194.1
[M+Na-2H]-	279.025996	152.3
[M]+	258.05078142	162.8
[M]-	258.05187858	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe