CID 23149669

Tert-butyl 4-aminobicyclo[2.2.2]octane-1-carboxylate

Structural Information

Molecular Formula

C₁₃H₂₃NO₂

SMILES

CC(C)(C)OC(=O)C12CCC(CC1)(CC2)N

InChI

InChI=1S/C13H23NO2/c1-11(2,3)16-10(15)12-4-7-13(14,8-5-12)9-6-12/h4-9,14H2,1-3H3

InChIKey

PCFGKTJBVISTMN-UHFFFAOYSA-N

Compound name

tert-butyl 4-aminobicyclo[2.2.2]octane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 225.17288 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]+	226.180156	159.3
[M+Na]+	248.162098	162.7
[M-H]-	224.165604	154.9
[M+NH4]+	243.206703	185.1
[M+K]+	264.136038	160.9
[M+H-H2O]+	208.170140	155.4
[M+HCOO]-	270.171081	168.0
[M+CH3COO]-	284.186731	195.0
[M+Na-2H]-	246.147546	170.0
[M]+	225.17233142	159.4
[M]-	225.17342858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe