CID 275054

8-thiabicyclo[3.2.1]octan-3-one

Structural Information

Molecular Formula
C7H10OS
SMILES
C1CC2CC(=O)CC1S2
InChI
InChI=1S/C7H10OS/c8-5-3-6-1-2-7(4-5)9-6/h6-7H,1-4H2
InChIKey
WRKYCQOFEBORNV-UHFFFAOYSA-N
Compound name
8-thiabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

24
Patents

142.04524 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.05252 127.1
[M+Na]+ 165.03446 134.7
[M-H]- 141.03796 130.0
[M+NH4]+ 160.07906 152.8
[M+K]+ 181.00840 132.9
[M+H-H2O]+ 125.04250 123.4
[M+HCOO]- 187.04344 142.4
[M+CH3COO]- 201.05909 140.9
[M+Na-2H]- 163.01991 130.5
[M]+ 142.04469 125.9
[M]- 142.04579 125.9
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

patents stripe