CID 82314

10039-64-2

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CCOC(=O)CCC1=CC(=CC=C1)N

InChI

InChI=1S/C11H15NO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2,6-7,12H2,1H3

InChIKey

CUNKFKQHEJGIIB-UHFFFAOYSA-N

Compound name

ethyl 3-(3-aminophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 142
Patents: 193.11028 Da
Monoisotopic Mass: 2.0
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]+	194.117556	143.2
[M+Na]+	216.099498	149.9
[M-H]-	192.103004	146.3
[M+NH4]+	211.144103	162.3
[M+K]+	232.073438	148.0
[M+H-H2O]+	176.107540	136.9
[M+HCOO]-	238.108481	167.2
[M+CH3COO]-	252.124131	186.0
[M+Na-2H]-	214.084946	147.6
[M]+	193.10973142	143.9
[M]-	193.11082858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe