CID 15286523

Benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

Structural Information

Molecular Formula

C₁₆H₁₉NO₃

SMILES

C1CC2CC(=O)CC(C1)N2C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C16H19NO3/c18-15-9-13-7-4-8-14(10-15)17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2

InChIKey

PECCPMURUGQWAT-UHFFFAOYSA-N

Compound name

benzyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.1365 Da
Monoisotopic Mass: 2.1
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]+	274.143776	162.5
[M+Na]+	296.125718	166.8
[M-H]-	272.129224	165.8
[M+NH4]+	291.170323	178.3
[M+K]+	312.099658	163.5
[M+H-H2O]+	256.133760	154.1
[M+HCOO]-	318.134701	177.2
[M+CH3COO]-	332.150351	197.7
[M+Na-2H]-	294.111166	166.1
[M]+	273.13595142	159.1
[M]-	273.13704858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.