CID 3032927

1642-51-9

Structural Information

Molecular Formula

C₈H₁₅O₆PS₂

SMILES

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

InChI

InChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10)

InChIKey

FARGSBYVTRDSKX-UHFFFAOYSA-N

Compound name

3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 302.00476 Da
Monoisotopic Mass: 1.7
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]+	303.01204	163.1
[M+Na]+	324.99398	167.1
[M+NH4]+	320.03858	166.8
[M+K]+	340.96792	163.2
[M-H]-	300.99748	157.8
[M+Na-2H]-	322.97943	160.6
[M]+	302.00421	162.5
[M]-	302.00531	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe