CID 78904

3,6-dithia-1,8-octanediol

Structural Information

Molecular Formula

C₆H₁₄O₂S₂

SMILES

C(CSCCSCCO)O

InChI

InChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

InChIKey

PDHFSBXFZGYBIP-UHFFFAOYSA-N

Compound name

2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 5239
Patents: 182.04352 Da
Monoisotopic Mass: 0.0
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]+	183.05080	136.0
[M+Na]+	205.03274	141.8
[M-H]-	181.03624	132.9
[M+NH4]+	200.07734	155.0
[M+K]+	221.00668	137.8
[M+H-H2O]+	165.04078	130.9
[M+HCOO]-	227.04172	145.7
[M+CH3COO]-	241.05737	174.8
[M+Na-2H]-	203.01819	136.1
[M]+	182.04297	138.8
[M]-	182.04407	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe