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]+ 177.057996 133.1
[M+Na]+ 199.039938 141.8
[M-H]- 175.043444 134.9
[M+NH4]+ 194.084543 158.8
[M+K]+ 215.013878 139.4
[M+H-H2O]+ 159.047980 130.4
[M+HCOO]- 221.048921 147.1
[M+CH3COO]- 235.064571 173.0
[M+Na-2H]- 197.025386 137.2
[M]+ 176.05017142 133.0
[M]- 176.05126858 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.