CID 557461

9-thiabicyclo[3.3.1]nonan-3-one 9,9-dioxide

Structural Information

Molecular Formula
C8H12O3S
SMILES
C1CC2CC(=O)CC(C1)S2(=O)=O
InChI
InChI=1S/C8H12O3S/c9-6-4-7-2-1-3-8(5-6)12(7,10)11/h7-8H,1-5H2
InChIKey
SZYHPFYCBVAWHO-UHFFFAOYSA-N
Compound name
9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.05072 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05800 137.4
[M+Na]+ 211.03994 147.7
[M+NH4]+ 206.08454 148.1
[M+K]+ 227.01388 138.2
[M-H]- 187.04344 138.1
[M+Na-2H]- 209.02539 141.2
[M]+ 188.05017 139.5
[M]- 188.05127 139.5
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.