CID 48949

Benzoic acid, 3-(n-methyl-n-phenethylamino)propyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₃NO₂

SMILES

CN(CCCOC(=O)C1=CC=CC=C1)CCC2=CC=CC=C2

InChI

InChI=1S/C19H23NO2/c1-20(15-13-17-9-4-2-5-10-17)14-8-16-22-19(21)18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3

InChIKey

YOMRTCKBVQHRPW-UHFFFAOYSA-N

Compound name

3-[methyl(2-phenylethyl)amino]propyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.17288 Da
Monoisotopic Mass: 4.4
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]+	298.180156	173.3
[M+Na]+	320.162098	176.9
[M-H]-	296.165604	180.1
[M+NH4]+	315.206703	188.1
[M+K]+	336.136038	174.1
[M+H-H2O]+	280.170140	164.1
[M+HCOO]-	342.171081	197.1
[M+CH3COO]-	356.186731	208.7
[M+Na-2H]-	318.147546	176.9
[M]+	297.17233142	176.0
[M]-	297.17342858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.