CID 165783365

Tert-butyl 1-formyl-5-methyl-3-azabicyclo[3.1.1]heptane-3-carboxylate

Structural Information

Molecular Formula

C₁₃H₂₁NO₃

SMILES

CC12CC(C1)(CN(C2)C(=O)OC(C)(C)C)C=O

InChI

InChI=1S/C13H21NO3/c1-11(2,3)17-10(16)14-7-12(4)5-13(6-12,8-14)9-15/h9H,5-8H2,1-4H3

InChIKey

KIYAEAVAHBOPHV-UHFFFAOYSA-N

Compound name

tert-butyl 1-formyl-5-methyl-3-azabicyclo[3.1.1]heptane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.15215 Da
Monoisotopic Mass: 1.3
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	172.3
[M+Na]+	262.141368	177.3
[M-H]-	238.144874	169.9
[M+NH4]+	257.185973	190.3
[M+K]+	278.115308	178.9
[M+H-H2O]+	222.149410	164.1
[M+HCOO]-	284.150351	181.3
[M+CH3COO]-	298.166001	198.0
[M+Na-2H]-	260.126816	181.3
[M]+	239.15160142	185.9
[M]-	239.15269858	185.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.