CID 17717

Endothion

Structural Information

Molecular Formula

C₉H₁₃O₆PS

SMILES

COC1=COC(=CC1=O)CSP(=O)(OC)OC

InChI

InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3

InChIKey

YCAGGFXSFQFVQL-UHFFFAOYSA-N

Compound name

2-(dimethoxyphosphorylsulfanylmethyl)-5-methoxypyran-4-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1
References: 9598
Patents: 280.01706 Da
Monoisotopic Mass: -0.2
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]+	281.02434	155.2
[M+Na]+	303.00628	163.9
[M-H]-	279.00978	159.1
[M+NH4]+	298.05088	171.2
[M+K]+	318.98022	164.4
[M+H-H2O]+	263.01432	146.5
[M+HCOO]-	325.01526	179.4
[M+CH3COO]-	339.03091	195.6
[M+Na-2H]-	300.99173	157.9
[M]+	280.01651	166.2
[M]-	280.01761	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe