CID 5275755

Schembl4786744

Structural Information

Molecular Formula

C₂₁H₂₈N₂

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCCNC3=CC=CC=C3

InChI

InChI=1S/C21H28N2/c1-3-8-19(9-4-1)18-20-12-16-23(17-13-20)15-7-14-22-21-10-5-2-6-11-21/h1-6,8-11,20,22H,7,12-18H2

InChIKey

VCZZXNSXUCQTGH-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 308.22525 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]+	309.23253	176.2
[M+Na]+	331.21447	178.0
[M-H]-	307.21797	182.3
[M+NH4]+	326.25907	188.2
[M+K]+	347.18841	171.9
[M+H-H2O]+	291.22251	165.4
[M+HCOO]-	353.22345	194.9
[M+CH3COO]-	367.23910	184.7
[M+Na-2H]-	329.19992	179.7
[M]+	308.22470	170.7
[M]-	308.22580	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe