CID 3040118

51717-63-6

Structural Information

Molecular Formula
C9H14OS2
SMILES
C1CCC(=O)C(C1)C2SCCS2
InChI
InChI=1S/C9H14OS2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h7,9H,1-6H2
InChIKey
BVYQXYHTXJACIM-UHFFFAOYSA-N
Compound name
2-(1,3-dithiolan-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.04861 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05589 143.6
[M+Na]+ 225.03783 149.3
[M-H]- 201.04133 149.2
[M+NH4]+ 220.08243 165.0
[M+K]+ 241.01177 146.1
[M+H-H2O]+ 185.04587 138.5
[M+HCOO]- 247.04681 153.1
[M+CH3COO]- 261.06246 155.3
[M+Na-2H]- 223.02328 141.0
[M]+ 202.04806 139.5
[M]- 202.04916 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.