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: 352
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]+	194.117556	143.6
[M+Na]+	216.099498	149.0
[M-H]-	192.103004	146.9
[M+NH4]+	211.144103	162.6
[M+K]+	232.073438	148.0
[M+H-H2O]+	176.107540	137.1
[M+HCOO]-	238.108481	167.2
[M+CH3COO]-	252.124131	186.4
[M+Na-2H]-	214.084946	148.5
[M]+	193.10973142	144.3
[M]-	193.11082858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe