CID 86053359

3-(methyldisulfanyl)propan-1-ol

Structural Information

Molecular Formula

C₄H₁₀OS₂

SMILES

CSSCCCO

InChI

InChI=1S/C4H10OS2/c1-6-7-4-2-3-5/h5H,2-4H2,1H3

InChIKey

VVWFNTJXKMWEKK-UHFFFAOYSA-N

Compound name

3-(methyldisulfanyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 138.0173 Da
Monoisotopic Mass: 0.6
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]+	139.02458	123.9
[M+Na]+	161.00652	131.3
[M-H]-	137.01002	122.9
[M+NH4]+	156.05112	145.6
[M+K]+	176.98046	128.4
[M+H-H2O]+	121.01456	119.3
[M+HCOO]-	183.01550	135.5
[M+CH3COO]-	197.03115	169.6
[M+Na-2H]-	158.99197	125.2
[M]+	138.01675	126.6
[M]-	138.01785	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe