CID 19611763

Ethyl 3-amino-2-benzylpropanoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCOC(=O)C(CC1=CC=CC=C1)CN

InChI

InChI=1S/C12H17NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3

InChIKey

IIBVGXXBKONSOJ-UHFFFAOYSA-N

Compound name

ethyl 2-(aminomethyl)-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 207.12593 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]+	208.13321	148.3
[M+Na]+	230.11515	158.5
[M+NH4]+	225.15975	155.7
[M+K]+	246.08909	152.9
[M-H]-	206.11865	150.0
[M+Na-2H]-	228.10060	153.7
[M]+	207.12538	150.0
[M]-	207.12648	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe