CID 14218721

100511-83-9

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

COC(=O)CCC1=CC(=CC=C1)CN

InChI

InChI=1S/C11H15NO2/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-4,7H,5-6,8,12H2,1H3

InChIKey

WSFASYFZFSTLPQ-UHFFFAOYSA-N

Compound name

methyl 3-[3-(aminomethyl)phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 193.11028 Da
Monoisotopic Mass: 1.2
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]+	194.11756	143.3
[M+Na]+	216.09950	154.4
[M+NH4]+	211.14410	151.0
[M+K]+	232.07344	148.4
[M-H]-	192.10300	145.3
[M+Na-2H]-	214.08495	149.1
[M]+	193.10973	145.2
[M]-	193.11083	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe