CID 3035576

Bis-thiololactone

Structural Information

Molecular Formula

C₈H₈O₂S₂

SMILES

C1CC2C3C(C1SC3=O)C(=O)S2

InChI

InChI=1S/C8H8O2S2/c9-7-5-3-1-2-4(12-7)6(5)8(10)11-3/h3-6H,1-2H2

InChIKey

FYAVTWHVSDVSOW-UHFFFAOYSA-N

Compound name

5,10-dithiatricyclo[5.3.0.04,8]decane-6,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 199.99657 Da
Monoisotopic Mass: 1.2
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]+	201.00385	140.7
[M+Na]+	222.98579	150.2
[M-H]-	198.98929	144.9
[M+NH4]+	218.03039	166.9
[M+K]+	238.95973	147.4
[M+H-H2O]+	182.99383	138.5
[M+HCOO]-	244.99477	150.5
[M+CH3COO]-	259.01042	154.0
[M+Na-2H]-	220.97124	140.2
[M]+	199.99602	142.6
[M]-	199.99712	142.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.