CID 49013

Benzoic acid, 2-(dibenzylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₃H₂₃NO₂

SMILES

C1=CC=C(C=C1)CN(CCOC(=O)C2=CC=CC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C23H23NO2/c25-23(22-14-8-3-9-15-22)26-17-16-24(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15H,16-19H2

InChIKey

VVCOQFRCVVAINP-UHFFFAOYSA-N

Compound name

2-(dibenzylamino)ethyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.17288 Da
Monoisotopic Mass: 5.0
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]+	346.180156	185.3
[M+Na]+	368.162098	188.2
[M-H]-	344.165604	194.7
[M+NH4]+	363.206703	197.2
[M+K]+	384.136038	183.9
[M+H-H2O]+	328.170140	174.5
[M+HCOO]-	390.171081	208.7
[M+CH3COO]-	404.186731	216.5
[M+Na-2H]-	366.147546	189.2
[M]+	345.17233142	186.3
[M]-	345.17342858	186.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.