CID 63909678

3-sulfanyl-1lambda6-thiane-1,1-dione

Structural Information

Molecular Formula

C₅H₁₀O₂S₂

SMILES

C1CC(CS(=O)(=O)C1)S

InChI

InChI=1S/C5H10O2S2/c6-9(7)3-1-2-5(8)4-9/h5,8H,1-4H2

InChIKey

IGVMTMVYSOTFPA-UHFFFAOYSA-N

Compound name

1,1-dioxothiane-3-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.01222 Da
Monoisotopic Mass: 0.4
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]+	167.01950	128.0
[M+Na]+	189.00144	135.9
[M-H]-	165.00494	131.3
[M+NH4]+	184.04604	151.0
[M+K]+	204.97538	133.4
[M+H-H2O]+	149.00948	124.0
[M+HCOO]-	211.01042	139.1
[M+CH3COO]-	225.02607	172.5
[M+Na-2H]-	186.98689	130.7
[M]+	166.01167	127.5
[M]-	166.01277	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.