CID 18404449

Benzyl 3-(methylamino)propanoate hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

CNCCC(=O)OCC1=CC=CC=C1

InChI

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

InChIKey

KQBGDCVMTJLIDU-UHFFFAOYSA-N

Compound name

benzyl 3-(methylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 193.11028 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]+	194.117556	143.1
[M+Na]+	216.099498	148.8
[M-H]-	192.103004	146.3
[M+NH4]+	211.144103	162.1
[M+K]+	232.073438	147.2
[M+H-H2O]+	176.107540	136.5
[M+HCOO]-	238.108481	167.7
[M+CH3COO]-	252.124131	185.5
[M+Na-2H]-	214.084946	149.2
[M]+	193.10973142	144.4
[M]-	193.11082858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe