CID 126836663

3-hydroxy-8lambda6-thiabicyclo[3.2.1]octane-8,8-dione

Structural Information

Molecular Formula
C7H12O3S
SMILES
C1CC2CC(CC1S2(=O)=O)O
InChI
InChI=1S/C7H12O3S/c8-5-3-6-1-2-7(4-5)11(6,9)10/h5-8H,1-4H2
InChIKey
AIEKOKPSHFJRBA-UHFFFAOYSA-N
Compound name
8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.05072 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05800 133.1
[M+Na]+ 199.03994 141.8
[M-H]- 175.04344 134.9
[M+NH4]+ 194.08454 158.8
[M+K]+ 215.01388 139.4
[M+H-H2O]+ 159.04798 130.4
[M+HCOO]- 221.04892 147.1
[M+CH3COO]- 235.06457 173.0
[M+Na-2H]- 197.02539 137.2
[M]+ 176.05017 133.0
[M]- 176.05127 133.0
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.