CID 94785

44860-68-6

Structural Information

Molecular Formula

C₅H₁₂O₂S₂

SMILES

C(CSCSCCO)O

InChI

InChI=1S/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2

InChIKey

GAECBAMNQFGJIM-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 235
Patents: 168.02788 Da
Monoisotopic Mass: 0.1
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]+	169.03516	131.8
[M+Na]+	191.01710	138.1
[M-H]-	167.02060	129.0
[M+NH4]+	186.06170	151.4
[M+K]+	206.99104	134.3
[M+H-H2O]+	151.02514	127.0
[M+HCOO]-	213.02608	141.9
[M+CH3COO]-	227.04173	171.8
[M+Na-2H]-	189.00255	132.4
[M]+	168.02733	134.3
[M]-	168.02843	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.