CID 28213

17040-19-6

Structural Information

Molecular Formula

C₆H₁₅O₅PS₂

SMILES

CCS(=O)(=O)CCSP(=O)(OC)OC

InChI

InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3

InChIKey

PZIRJMYRYORVIT-UHFFFAOYSA-N

Compound name

1-dimethoxyphosphorylsulfanyl-2-ethylsulfonylethane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 8421
Patents: 262.00986 Da
Monoisotopic Mass: -0.3
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]+	263.01714	152.1
[M+Na]+	284.99908	158.9
[M-H]-	261.00258	151.0
[M+NH4]+	280.04368	169.6
[M+K]+	300.97302	157.0
[M+H-H2O]+	245.00712	144.2
[M+HCOO]-	307.00806	169.2
[M+CH3COO]-	321.02371	190.8
[M+Na-2H]-	282.98453	153.0
[M]+	262.00931	160.8
[M]-	262.01041	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe