CID 81927

1,4-bis(2-hydroxyethylthio)butane

Structural Information

Molecular Formula

C₈H₁₈O₂S₂

SMILES

C(CCSCCO)CSCCO

InChI

InChI=1S/C8H18O2S2/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,1-8H2

InChIKey

FORJWQPDKXQQOG-UHFFFAOYSA-N

Compound name

2-[4-(2-hydroxyethylsulfanyl)butylsulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 156
Patents: 210.07483 Da
Monoisotopic Mass: 0.9
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]+	211.08211	145.2
[M+Na]+	233.06405	152.7
[M+NH4]+	228.10865	152.8
[M+K]+	249.03799	143.4
[M-H]-	209.06755	144.0
[M+Na-2H]-	231.04950	145.6
[M]+	210.07428	146.6
[M]-	210.07538	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe