CID 21039545

Ethyl 3-oxo-2-azabicyclo[2.2.2]octane-4-carboxylate

Structural Information

Molecular Formula
C10H15NO3
SMILES
CCOC(=O)C12CCC(CC1)NC2=O
InChI
InChI=1S/C10H15NO3/c1-2-14-9(13)10-5-3-7(4-6-10)11-8(10)12/h7H,2-6H2,1H3,(H,11,12)
InChIKey
ICSDOPIVXVXHFP-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-2-azabicyclo[2.2.2]octane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

197.1052 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.11248 144.2
[M+Na]+ 220.09442 148.7
[M-H]- 196.09792 138.1
[M+NH4]+ 215.13902 167.7
[M+K]+ 236.06836 146.7
[M+H-H2O]+ 180.10246 139.5
[M+HCOO]- 242.10340 153.0
[M+CH3COO]- 256.11905 185.1
[M+Na-2H]- 218.07987 154.6
[M]+ 197.10465 145.1
[M]- 197.10575 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.