CID 252141

Benzylfentanyl

Structural Information

Molecular Formula

C₂₁H₂₆N₂O

SMILES

CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3

InChIKey

POQDXIFVWVZVML-UHFFFAOYSA-N

Compound name

N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 15
References: 92
Patents: 322.2045 Da
Monoisotopic Mass: 3.6
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]+	323.21178	179.6
[M+Na]+	345.19372	181.4
[M-H]-	321.19722	187.3
[M+NH4]+	340.23832	191.5
[M+K]+	361.16766	177.4
[M+H-H2O]+	305.20176	168.6
[M+HCOO]-	367.20270	198.1
[M+CH3COO]-	381.21835	213.3
[M+Na-2H]-	343.17917	181.2
[M]+	322.20395	175.4
[M]-	322.20505	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe