CID 94034660

24965-73-9

Structural Information

Molecular Formula
C7H12O3S
SMILES
C[C@@H]1CC(=O)C[C@@H](S1(=O)=O)C
InChI
InChI=1S/C7H12O3S/c1-5-3-7(8)4-6(2)11(5,9)10/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKey
CDMBIRSYFONEKJ-OLQVQODUSA-N
Compound name
(2R,6S)-2,6-dimethyl-1,1-dioxothian-4-one
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 129.8
[M+Na]+ 199.039938 139.1
[M-H]- 175.043444 134.1
[M+NH4]+ 194.084543 153.0
[M+K]+ 215.013878 137.5
[M+H-H2O]+ 159.047980 126.1
[M+HCOO]- 221.048921 146.5
[M+CH3COO]- 235.064571 176.9
[M+Na-2H]- 197.025386 132.7
[M]+ 176.05017142 130.8
[M]- 176.05126858 130.8
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.