CID 40095

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

Structural Information

Molecular Formula
C10H16OS2
SMILES
C1CCC(C(=O)CC1)C2SCCS2
InChI
InChI=1S/C10H16OS2/c11-9-5-3-1-2-4-8(9)10-12-6-7-13-10/h8,10H,1-7H2
InChIKey
ITIKPJFUKFUPSF-UHFFFAOYSA-N
Compound name
2-(1,3-dithiolan-2-yl)cycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.06425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07153 151.2
[M+Na]+ 239.05347 153.2
[M-H]- 215.05697 157.1
[M+NH4]+ 234.09807 169.9
[M+K]+ 255.02741 153.9
[M+H-H2O]+ 199.06151 145.9
[M+HCOO]- 261.06245 159.4
[M+CH3COO]- 275.07810 161.0
[M+Na-2H]- 237.03892 146.9
[M]+ 216.06370 143.8
[M]- 216.06480 143.8
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.