CID 557461

67194-71-2

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 133.9
[M+Na]+ 211.03994 141.6
[M-H]- 187.04344 136.5
[M+NH4]+ 206.08454 157.7
[M+K]+ 227.01388 139.5
[M+H-H2O]+ 171.04798 129.9
[M+HCOO]- 233.04892 147.1
[M+CH3COO]- 247.06457 178.2
[M+Na-2H]- 209.02539 139.5
[M]+ 188.05017 133.0
[M]- 188.05127 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.