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

2
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]+	209.066446	144.6
[M+Na]+	231.048388	150.3
[M-H]-	207.051894	144.4
[M+NH4]+	226.092993	164.0
[M+K]+	247.022328	148.1
[M+H-H2O]+	191.056430	139.0
[M+HCOO]-	253.057371	154.8
[M+CH3COO]-	267.073021	185.9
[M+Na-2H]-	229.033836	142.6
[M]+	208.05862142	150.1
[M]-	208.05971858	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe