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	160.7
[M+Na]+	324.99398	164.6
[M-H]-	300.99748	157.5
[M+NH4]+	320.03858	175.4
[M+K]+	340.96792	163.0
[M+H-H2O]+	285.00202	152.3
[M+HCOO]-	347.00296	174.2
[M+CH3COO]-	361.01861	197.3
[M+Na-2H]-	322.97943	156.9
[M]+	302.00421	168.3
[M]-	302.00531	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe