CID 145874513

Tert-butyl 5-amino-2-azabicyclo[4.2.0]octane-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₂

SMILES

CC(C)(C)OC(=O)N1CCC(C2C1CC2)N

InChI

InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-6-9(13)8-4-5-10(8)14/h8-10H,4-7,13H2,1-3H3

InChIKey

STNLXBOEVNCCSZ-UHFFFAOYSA-N

Compound name

tert-butyl 5-amino-2-azabicyclo[4.2.0]octane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.16812 Da
Monoisotopic Mass: 1.2
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]+	227.175396	155.9
[M+Na]+	249.157338	159.5
[M-H]-	225.160844	157.6
[M+NH4]+	244.201943	167.1
[M+K]+	265.131278	161.6
[M+H-H2O]+	209.165380	144.4
[M+HCOO]-	271.166321	170.2
[M+CH3COO]-	285.181971	195.8
[M+Na-2H]-	247.142786	158.0
[M]+	226.16757142	161.3
[M]-	226.16866858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.