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
(2S,6R)-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]+ 177.05800 129.8
[M+Na]+ 199.03994 139.1
[M-H]- 175.04344 134.1
[M+NH4]+ 194.08454 153.0
[M+K]+ 215.01388 137.5
[M+H-H2O]+ 159.04798 126.1
[M+HCOO]- 221.04892 146.5
[M+CH3COO]- 235.06457 176.9
[M+Na-2H]- 197.02539 132.7
[M]+ 176.05017 130.8
[M]- 176.05127 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.