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

6
Annotation Hits: 0
References: 280
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	132.3
[M+Na]+	192.99636	139.7
[M-H]-	168.99986	131.2
[M+NH4]+	188.04096	152.3
[M+K]+	208.97030	137.1
[M+H-H2O]+	153.00440	127.7
[M+HCOO]-	215.00534	142.1
[M+CH3COO]-	229.02099	172.8
[M+Na-2H]-	190.98181	133.4
[M]+	170.00659	135.2
[M]-	170.00769	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe