CID 48951

Benzoic acid, 3-(n-methyl-n-(4-phenylbutyl)amino)propyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₁H₂₇NO₂

SMILES

CN(CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2

InChI

InChI=1S/C21H27NO2/c1-22(16-9-8-13-19-11-4-2-5-12-19)17-10-18-24-21(23)20-14-6-3-7-15-20/h2-7,11-12,14-15H,8-10,13,16-18H2,1H3

InChIKey

PGWRMXVCIVETJL-UHFFFAOYSA-N

Compound name

3-[methyl(4-phenylbutyl)amino]propyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.2042 Da
Monoisotopic Mass: 4.8
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]+	326.211476	182.6
[M+Na]+	348.193418	185.2
[M-H]-	324.196924	188.9
[M+NH4]+	343.238023	196.2
[M+K]+	364.167358	182.0
[M+H-H2O]+	308.201460	172.9
[M+HCOO]-	370.202401	205.6
[M+CH3COO]-	384.218051	214.6
[M+Na-2H]-	346.178866	185.1
[M]+	325.20365142	185.9
[M]-	325.20474858	185.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.