CID 3015119

4-chloro-1-benzylpiperidinium chloride

Structural Information

Molecular Formula

C₁₂H₁₆ClN

SMILES

C1CN(CCC1Cl)CC2=CC=CC=C2

InChI

InChI=1S/C12H16ClN/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2

InChIKey

HEDDTLVBWCOBRG-UHFFFAOYSA-N

Compound name

1-benzyl-4-chloropiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 209.09712 Da
Monoisotopic Mass: 2.9
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]+	210.104396	146.3
[M+Na]+	232.086338	152.3
[M-H]-	208.089844	150.3
[M+NH4]+	227.130943	164.2
[M+K]+	248.060278	147.6
[M+H-H2O]+	192.094380	138.9
[M+HCOO]-	254.095321	161.0
[M+CH3COO]-	268.110971	157.9
[M+Na-2H]-	230.071786	151.1
[M]+	209.09657142	143.1
[M]-	209.09766858	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe