CID 99995

2-(1,3-dithiolan-2-yl)cyclooctanone

Structural Information

Molecular Formula
C11H18OS2
SMILES
C1CCCC(=O)C(CC1)C2SCCS2
InChI
InChI=1S/C11H18OS2/c12-10-6-4-2-1-3-5-9(10)11-13-7-8-14-11/h9,11H,1-8H2
InChIKey
DMEIANCCESJSAM-UHFFFAOYSA-N
Compound name
2-(1,3-dithiolan-2-yl)cyclooctan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.07991 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.08719 153.0
[M+Na]+ 253.06913 157.0
[M-H]- 229.07263 155.8
[M+NH4]+ 248.11373 162.2
[M+K]+ 269.04307 156.5
[M+H-H2O]+ 213.07717 149.8
[M+HCOO]- 275.07811 157.1
[M+CH3COO]- 289.09376 157.5
[M+Na-2H]- 251.05458 149.8
[M]+ 230.07936 151.1
[M]- 230.08046 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.