CID 90191626

219519-49-0

Structural Information

Molecular Formula

C₄H₁₀OS₂

SMILES

CSCC(CO)S

InChI

InChI=1S/C4H10OS2/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3

InChIKey

KOARRLYSDKHRDF-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-2-sulfanylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 138.0173 Da
Monoisotopic Mass: 0.5
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]+	139.024576	124.5
[M+Na]+	161.006518	131.5
[M-H]-	137.010024	123.5
[M+NH4]+	156.051123	146.0
[M+K]+	176.980458	129.0
[M+H-H2O]+	121.014560	119.8
[M+HCOO]-	183.015501	135.0
[M+CH3COO]-	197.031151	170.4
[M+Na-2H]-	158.991966	124.7
[M]+	138.01675142	126.5
[M]-	138.01784858	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe