CID 45792219

Ethyl 3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCOC(=O)C12CCC(C1=O)CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C17H21NO3/c1-2-21-16(20)17-9-8-14(15(17)19)11-18(12-17)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKey
ULMIQDSAACVGII-UHFFFAOYSA-N
Compound name
ethyl 3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.15213 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 168.4
[M+Na]+ 310.14135 174.2
[M-H]- 286.14485 172.3
[M+NH4]+ 305.18595 187.7
[M+K]+ 326.11529 170.7
[M+H-H2O]+ 270.14939 161.0
[M+HCOO]- 332.15033 185.0
[M+CH3COO]- 346.16598 200.2
[M+Na-2H]- 308.12680 170.8
[M]+ 287.15158 168.0
[M]- 287.15268 168.0
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