CID 17240

Demeton-s sulfoxide

Structural Information

Molecular Formula

C₈H₁₉O₄PS₂

SMILES

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

InChI

InChI=1S/C8H19O4PS2/c1-4-11-13(9,12-5-2)14-7-8-15(10)6-3/h4-8H2,1-3H3

InChIKey

RWRHZQVSYSDUSM-UHFFFAOYSA-N

Compound name

1-diethoxyphosphorylsulfanyl-2-ethylsulfinylethane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 40
Patents: 274.04623 Da
Monoisotopic Mass: 0.0
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]+	275.05351	156.6
[M+Na]+	297.03545	162.0
[M-H]-	273.03895	155.1
[M+NH4]+	292.08005	173.8
[M+K]+	313.00939	159.8
[M+H-H2O]+	257.04349	148.2
[M+HCOO]-	319.04443	173.1
[M+CH3COO]-	333.06008	195.9
[M+Na-2H]-	295.02090	154.1
[M]+	274.04568	165.4
[M]-	274.04678	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe