CID 426249

Methyl 2-(benzylamino)propanoate

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CC(C(=O)OC)NCC1=CC=CC=C1

InChI

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

InChIKey

HIVDOHPKFIBYPZ-UHFFFAOYSA-N

Compound name

methyl 2-(benzylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 292
Patents: 193.11028 Da
Monoisotopic Mass: 1.6
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	143.7
[M+Na]+	216.09950	154.4
[M+NH4]+	211.14410	151.4
[M+K]+	232.07344	148.8
[M-H]-	192.10300	145.6
[M+Na-2H]-	214.08495	149.8
[M]+	193.10973	145.5
[M]-	193.11083	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe