CID 145915734

2402829-85-8

Structural Information

Molecular Formula
C11H16O5S
SMILES
CCOC(=O)C1CC2CS(=O)(=O)CC(C1)C2=O
InChI
InChI=1S/C11H16O5S/c1-2-16-11(13)7-3-8-5-17(14,15)6-9(4-7)10(8)12/h7-9H,2-6H2,1H3
InChIKey
QWCFAYWMEZUDBW-UHFFFAOYSA-N
Compound name
ethyl 3,3,9-trioxo-3lambda6-thiabicyclo[3.3.1]nonane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.07184 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07912 155.3
[M+Na]+ 283.06106 163.9
[M+NH4]+ 278.10566 163.8
[M+K]+ 299.03500 155.7
[M-H]- 259.06456 154.3
[M+Na-2H]- 281.04651 157.0
[M]+ 260.07129 156.5
[M]- 260.07239 156.5
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.