CID 88550

Ethyl bis(ethylthio)acetate

Structural Information

Molecular Formula

C₈H₁₆O₂S₂

SMILES

CCOC(=O)C(SCC)SCC

InChI

InChI=1S/C8H16O2S2/c1-4-10-7(9)8(11-5-2)12-6-3/h8H,4-6H2,1-3H3

InChIKey

DGQHHBMWVOYSHU-UHFFFAOYSA-N

Compound name

ethyl 2,2-bis(ethylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.05917 Da
Monoisotopic Mass: 2.7
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]+	209.06645	146.4
[M+Na]+	231.04839	154.4
[M+NH4]+	226.09299	154.2
[M+K]+	247.02233	145.9
[M-H]-	207.05189	145.7
[M+Na-2H]-	229.03384	147.3
[M]+	208.05862	148.1
[M]-	208.05972	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe