CID 488462

Chembl160783

Structural Information

Molecular Formula
C12H16O4S
SMILES
C1C2CC3CC1CC(C2)C34C(=O)CS(=O)(=O)O4
InChI
InChI=1S/C12H16O4S/c13-11-6-17(14,15)16-12(11)9-2-7-1-8(4-9)5-10(12)3-7/h7-10H,1-6H2
InChIKey
LJMSEAJYSJINEY-UHFFFAOYSA-N
Compound name
2',2'-dioxospiro[adamantane-2,5'-oxathiolane]-4'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.07693 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08421 147.4
[M+Na]+ 279.06615 152.7
[M-H]- 255.06965 146.3
[M+NH4]+ 274.11075 174.3
[M+K]+ 295.04009 151.1
[M+H-H2O]+ 239.07419 143.0
[M+HCOO]- 301.07513 150.1
[M+CH3COO]- 315.09078 157.5
[M+Na-2H]- 277.05160 157.3
[M]+ 256.07638 151.9
[M]- 256.07748 151.9
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.