CID 132327588

Tert-butyl 3-amino-2-(oxan-4-yl)propanoate

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CC(C)(C)OC(=O)C(CN)C1CCOCC1

InChI

InChI=1S/C12H23NO3/c1-12(2,3)16-11(14)10(8-13)9-4-6-15-7-5-9/h9-10H,4-8,13H2,1-3H3

InChIKey

MXGVEVVBSGUZSO-UHFFFAOYSA-N

Compound name

tert-butyl 3-amino-2-(oxan-4-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.1678 Da
Monoisotopic Mass: 0.7
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]+	230.175076	156.1
[M+Na]+	252.157018	158.6
[M-H]-	228.160524	158.5
[M+NH4]+	247.201623	172.0
[M+K]+	268.130958	159.5
[M+H-H2O]+	212.165060	150.1
[M+HCOO]-	274.166001	172.2
[M+CH3COO]-	288.181651	191.7
[M+Na-2H]-	250.142466	158.4
[M]+	229.16725142	153.4
[M]-	229.16834858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.