CID 7537600

1-(4-iodobenzyl)piperidine

Structural Information

Molecular Formula

C₁₂H₁₆IN

SMILES

C1CCN(CC1)CC2=CC=C(C=C2)I

InChI

InChI=1S/C12H16IN/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2

InChIKey

UBTQOFNYBSZILI-UHFFFAOYSA-N

Compound name

1-[(4-iodophenyl)methyl]piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 301.03275 Da
Monoisotopic Mass: 3.3
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]+	302.04003	148.9
[M+Na]+	324.02197	146.9
[M-H]-	300.02547	145.7
[M+NH4]+	319.06657	161.7
[M+K]+	339.99591	149.7
[M+H-H2O]+	284.03001	137.4
[M+HCOO]-	346.03095	163.1
[M+CH3COO]-	360.04660	192.0
[M+Na-2H]-	322.00742	142.2
[M]+	301.03220	141.5
[M]-	301.03330	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe