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

13
Patents

160.01941 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.026686 126.3
[M+Na]+ 183.008628 135.1
[M-H]- 159.012134 131.2
[M+NH4]+ 178.053233 148.6
[M+K]+ 198.982568 135.3
[M+H-H2O]+ 143.016670 122.5
[M+HCOO]- 205.017611 142.5
[M+CH3COO]- 219.033261 173.4
[M+Na-2H]- 180.994076 131.4
[M]+ 160.01886142 127.8
[M]- 160.01995858 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