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 151.0
[M+Na]+ 283.06106 157.9
[M-H]- 259.06456 153.2
[M+NH4]+ 278.10566 171.8
[M+K]+ 299.03500 156.2
[M+H-H2O]+ 243.06910 146.8
[M+HCOO]- 305.07004 162.6
[M+CH3COO]- 319.08569 192.2
[M+Na-2H]- 281.04651 154.2
[M]+ 260.07129 153.2
[M]- 260.07239 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.