CID 85775696

2,2,6,6-tetramethyl-1lambda6-thiane-1,1,4-trione

Structural Information

Molecular Formula
C9H16O3S
SMILES
CC1(CC(=O)CC(S1(=O)=O)(C)C)C
InChI
InChI=1S/C9H16O3S/c1-8(2)5-7(10)6-9(3,4)13(8,11)12/h5-6H2,1-4H3
InChIKey
SYCJDLSRWOPXHM-UHFFFAOYSA-N
Compound name
2,2,6,6-tetramethyl-1,1-dioxothian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.08202 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.089296 132.5
[M+Na]+ 227.071238 142.4
[M-H]- 203.074744 136.9
[M+NH4]+ 222.115843 158.4
[M+K]+ 243.045178 141.2
[M+H-H2O]+ 187.079280 130.6
[M+HCOO]- 249.080221 148.4
[M+CH3COO]- 263.095871 182.7
[M+Na-2H]- 225.056686 138.0
[M]+ 204.08147142 135.3
[M]- 204.08256858 135.3
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.