CID 577817

502842-12-8

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCOC(=O)CC(C1=CC=C(C=C1)C)N

InChI

InChI=1S/C12H17NO2/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7,11H,3,8,13H2,1-2H3

InChIKey

JOQNRQTYBXMXQY-UHFFFAOYSA-N

Compound name

ethyl 3-amino-3-(4-methylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 35
Patents: 207.12593 Da
Monoisotopic Mass: 1.4
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	147.9
[M+Na]+	230.11515	158.5
[M+NH4]+	225.15975	155.4
[M+K]+	246.08909	153.1
[M-H]-	206.11865	149.7
[M+Na-2H]-	228.10060	153.1
[M]+	207.12538	149.7
[M]-	207.12648	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe