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]+ 205.08930 132.5
[M+Na]+ 227.07124 142.4
[M-H]- 203.07474 136.9
[M+NH4]+ 222.11584 158.4
[M+K]+ 243.04518 141.2
[M+H-H2O]+ 187.07928 130.6
[M+HCOO]- 249.08022 148.4
[M+CH3COO]- 263.09587 182.7
[M+Na-2H]- 225.05669 138.0
[M]+ 204.08147 135.3
[M]- 204.08257 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.