CID 462646

Chembl313949

Structural Information

Molecular Formula

C₉H₁₄O₄S₂

SMILES

C1=C(SSC(=C1)COCC(CO)O)CO

InChI

InChI=1S/C9H14O4S2/c10-3-7(12)5-13-6-9-2-1-8(4-11)14-15-9/h1-2,7,10-12H,3-6H2

InChIKey

XFVJJXDAYMOPKK-UHFFFAOYSA-N

Compound name

3-[[6-(hydroxymethyl)dithiin-3-yl]methoxy]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.03336 Da
Monoisotopic Mass: -1.0
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]+	251.04064	150.1
[M+Na]+	273.02258	154.9
[M-H]-	249.02608	148.5
[M+NH4]+	268.06718	165.4
[M+K]+	288.99652	150.2
[M+H-H2O]+	233.03062	144.4
[M+HCOO]-	295.03156	157.4
[M+CH3COO]-	309.04721	182.9
[M+Na-2H]-	271.00803	149.5
[M]+	250.03281	151.3
[M]-	250.03391	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.