CID 15415

Malaoxon

Structural Information

Molecular Formula

C₁₀H₁₉O₇PS

SMILES

CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC

InChI

InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3

InChIKey

WSORODGWGUUOBO-UHFFFAOYSA-N

Compound name

diethyl 2-dimethoxyphosphorylsulfanylbutanedioate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 154
References: 306
Patents: 314.0589 Da
Monoisotopic Mass: 0.6
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]+	315.06618	167.4
[M+Na]+	337.04812	171.9
[M-H]-	313.05162	166.0
[M+NH4]+	332.09272	182.6
[M+K]+	353.02206	173.1
[M+H-H2O]+	297.05616	159.1
[M+HCOO]-	359.05710	187.8
[M+CH3COO]-	373.07275	202.6
[M+Na-2H]-	335.03357	164.9
[M]+	314.05835	179.0
[M]-	314.05945	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe