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]+ 261.079116 151.0
[M+Na]+ 283.061058 157.9
[M-H]- 259.064564 153.2
[M+NH4]+ 278.105663 171.8
[M+K]+ 299.034998 156.2
[M+H-H2O]+ 243.069100 146.8
[M+HCOO]- 305.070041 162.6
[M+CH3COO]- 319.085691 192.2
[M+Na-2H]- 281.046506 154.2
[M]+ 260.07129142 153.2
[M]- 260.07238858 153.2
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.