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: 166
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	144.2
[M+Na]+	233.06405	149.2
[M-H]-	209.06755	140.8
[M+NH4]+	228.10865	162.1
[M+K]+	249.03799	144.6
[M+H-H2O]+	193.07209	138.8
[M+HCOO]-	255.07303	153.4
[M+CH3COO]-	269.08868	180.7
[M+Na-2H]-	231.04950	143.5
[M]+	210.07428	147.8
[M]-	210.07538	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe