CID 90196

Ethyl 3-(benzylamino)propanoate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCOC(=O)CCNCC1=CC=CC=C1

InChI

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

InChIKey

HCTJHQFFNDLDPF-UHFFFAOYSA-N

Compound name

ethyl 3-(benzylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 538
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	148.1
[M+Na]+	230.11515	158.9
[M+NH4]+	225.15975	155.8
[M+K]+	246.08909	152.2
[M-H]-	206.11865	150.1
[M+Na-2H]-	228.10060	154.3
[M]+	207.12538	150.0
[M]-	207.12648	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe