CID 3021692

Brn 1745236

Structural Information

Molecular Formula

C₆H₁₄O₃S₂

SMILES

C(C(COCC(CS)S)O)O

InChI

InChI=1S/C6H14O3S2/c7-1-5(8)2-9-3-6(11)4-10/h5-8,10-11H,1-4H2

InChIKey

SDYHONPXTXWLDU-UHFFFAOYSA-N

Compound name

3-[2,3-bis(sulfanyl)propoxy]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 198.03844 Da
Monoisotopic Mass: -0.6
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]+	199.04572	140.5
[M+Na]+	221.02766	145.5
[M-H]-	197.03116	137.4
[M+NH4]+	216.07226	158.6
[M+K]+	237.00160	142.8
[M+H-H2O]+	181.03570	135.3
[M+HCOO]-	243.03664	148.3
[M+CH3COO]-	257.05229	178.4
[M+Na-2H]-	219.01311	138.8
[M]+	198.03789	143.6
[M]-	198.03899	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe