CID 62849

2-hydroxypropyl methanethiosulfonate

Structural Information

Molecular Formula

C₄H₁₀O₃S₂

SMILES

CC(CSS(=O)(=O)C)O

InChI

InChI=1S/C4H10O3S2/c1-4(5)3-8-9(2,6)7/h4-5H,3H2,1-2H3

InChIKey

CYRYBYQBGSMZMK-UHFFFAOYSA-N

Compound name

1-methylsulfonylsulfanylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 244
Patents: 170.00714 Da
Monoisotopic Mass: -0.2
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]+	171.01442	136.1
[M+Na]+	192.99636	143.9
[M+NH4]+	188.04096	143.2
[M+K]+	208.97030	137.2
[M-H]-	168.99986	133.7
[M+Na-2H]-	190.98181	136.7
[M]+	170.00659	137.2
[M]-	170.00769	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe