CID 112756485

3,5-dimethyl-1,4-oxathiane-2,6-dione

Structural Information

Molecular Formula
C6H8O3S
SMILES
CC1C(=O)OC(=O)C(S1)C
InChI
InChI=1S/C6H8O3S/c1-3-5(7)9-6(8)4(2)10-3/h3-4H,1-2H3
InChIKey
WEIPNKQYQWXLPB-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1,4-oxathiane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

160.01941 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.026686 127.4
[M+Na]+ 183.008628 136.2
[M-H]- 159.012134 132.4
[M+NH4]+ 178.053233 148.0
[M+K]+ 198.982568 136.1
[M+H-H2O]+ 143.016670 122.8
[M+HCOO]- 205.017611 143.6
[M+CH3COO]- 219.033261 175.0
[M+Na-2H]- 180.994076 130.2
[M]+ 160.01886142 128.8
[M]- 160.01995858 128.8
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

patents stripe