CID 6531

Dioxathion

Structural Information

Molecular Formula

C₁₂H₂₆O₆P₂S₄

SMILES

CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC

InChI

InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3

InChIKey

VBKKVDGJXVOLNE-UHFFFAOYSA-N

Compound name

(3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 19
References: 20439
Patents: 456.00876 Da
Monoisotopic Mass: 4.3
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]+	457.016036	191.3
[M+Na]+	478.997978	192.1
[M-H]-	455.001484	189.5
[M+NH4]+	474.042583	197.8
[M+K]+	494.971918	187.8
[M+H-H2O]+	439.006020	178.5
[M+HCOO]-	501.006961	199.2
[M+CH3COO]-	515.022611	225.5
[M+Na-2H]-	476.983426	190.4
[M]+	456.00821142	193.4
[M]-	456.00930858	193.4

Literature stripe

literature stripe

Patent stripe

patents stripe