CID 87544579

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

Structural Information

Molecular Formula
C6H8O3S
SMILES
CC1(C(=O)OC(=O)CS1)C
InChI
InChI=1S/C6H8O3S/c1-6(2)5(8)9-4(7)3-10-6/h3H2,1-2H3
InChIKey
RSWNBRATJQQBEC-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1,4-oxathiane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

160.01941 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 126.3
[M+Na]+ 183.00863 135.1
[M-H]- 159.01213 131.2
[M+NH4]+ 178.05323 148.6
[M+K]+ 198.98257 135.3
[M+H-H2O]+ 143.01667 122.5
[M+HCOO]- 205.01761 142.5
[M+CH3COO]- 219.03326 173.4
[M+Na-2H]- 180.99408 131.4
[M]+ 160.01886 127.8
[M]- 160.01996 127.8
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