CID 58994980

8lambda6-thiabicyclo[3.2.1]octane-3,8,8-trione

Structural Information

Molecular Formula
C7H10O3S
SMILES
C1CC2CC(=O)CC1S2(=O)=O
InChI
InChI=1S/C7H10O3S/c8-5-3-6-1-2-7(4-5)11(6,9)10/h6-7H,1-4H2
InChIKey
FDQGOPRXAOUROX-UHFFFAOYSA-N
Compound name
8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

174.03506 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.04234 131.5
[M+Na]+ 197.02428 141.0
[M-H]- 173.02778 134.8
[M+NH4]+ 192.06888 157.9
[M+K]+ 212.99822 138.9
[M+H-H2O]+ 157.03232 128.6
[M+HCOO]- 219.03326 147.3
[M+CH3COO]- 233.04891 174.7
[M+Na-2H]- 195.00973 136.0
[M]+ 174.03451 132.6
[M]- 174.03561 132.6
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

patents stripe