CID 67075308

Ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate

Structural Information

Molecular Formula
C11H16O3S
SMILES
CCOC(=O)C1CC2CSCC(C1)C2=O
InChI
InChI=1S/C11H16O3S/c1-2-14-11(13)7-3-8-5-15-6-9(4-7)10(8)12/h7-9H,2-6H2,1H3
InChIKey
VNSRCYKIRONQPW-UHFFFAOYSA-N
Compound name
ethyl 9-oxo-3-thiabicyclo[3.3.1]nonane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

228.08202 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08930 148.0
[M+Na]+ 251.07124 153.0
[M-H]- 227.07474 149.8
[M+NH4]+ 246.11584 168.1
[M+K]+ 267.04518 151.1
[M+H-H2O]+ 211.07928 142.9
[M+HCOO]- 273.08022 159.0
[M+CH3COO]- 287.09587 188.5
[M+Na-2H]- 249.05669 149.6
[M]+ 228.08147 147.7
[M]- 228.08257 147.7
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

patents stripe