CID 45790088

N-boc-9-azabicyclo[3.3.1]nonan-3-one

Structural Information

Molecular Formula

C₁₃H₂₁NO₃

SMILES

CC(C)(C)OC(=O)N1C2CCCC1CC(=O)C2

InChI

InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-9-5-4-6-10(14)8-11(15)7-9/h9-10H,4-8H2,1-3H3

InChIKey

YEKYAQUJESJBFI-UHFFFAOYSA-N

Compound name

tert-butyl 3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 239.15215 Da
Monoisotopic Mass: 1.5
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]+	240.159426	156.2
[M+Na]+	262.141368	161.2
[M-H]-	238.144874	156.8
[M+NH4]+	257.185973	174.3
[M+K]+	278.115308	159.8
[M+H-H2O]+	222.149410	150.5
[M+HCOO]-	284.150351	168.9
[M+CH3COO]-	298.166001	192.5
[M+Na-2H]-	260.126816	160.0
[M]+	239.15160142	154.1
[M]-	239.15269858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe