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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.159406	168.4
[M+Na]+	310.141348	174.2
[M-H]-	286.144854	172.3
[M+NH4]+	305.185953	187.7
[M+K]+	326.115288	170.7
[M+H-H2O]+	270.149390	161.0
[M+HCOO]-	332.150331	185.0
[M+CH3COO]-	346.165981	200.2
[M+Na-2H]-	308.126796	170.8
[M]+	287.15158142	168.0
[M]-	287.15267858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe