CID 462907

Nsc661753

Structural Information

Molecular Formula

C₅H₁₀O₃S₂

SMILES

C1C(CS(=O)S1)(CO)CO

InChI

InChI=1S/C5H10O3S2/c6-1-5(2-7)3-9-10(8)4-5/h6-7H,1-4H2

InChIKey

CAHFIPJGULUPBZ-UHFFFAOYSA-N

Compound name

[4-(hydroxymethyl)-1-oxodithiolan-4-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 182.00714 Da
Monoisotopic Mass: -1.6
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]+	183.01442	134.2
[M+Na]+	204.99636	142.1
[M-H]-	180.99986	134.9
[M+NH4]+	200.04096	157.0
[M+K]+	220.97030	138.8
[M+H-H2O]+	165.00440	131.1
[M+HCOO]-	227.00534	144.5
[M+CH3COO]-	241.02099	169.9
[M+Na-2H]-	202.98181	135.1
[M]+	182.00659	134.5
[M]-	182.00769	134.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.