CID 13646738

Chembl3544789

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂

SMILES

C1=CC=NC(=C1)[C@@H](CCN)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/t13-/m0/s1

InChIKey

FNBHBFPBGUXPRF-ZDUSSCGKSA-N

Compound name

(3S)-3-(4-chlorophenyl)-3-pyridin-2-ylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.09238 Da
Monoisotopic Mass: 2.4
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]+	247.099656	155.3
[M+Na]+	269.081598	162.5
[M-H]-	245.085104	159.6
[M+NH4]+	264.126203	171.3
[M+K]+	285.055538	156.6
[M+H-H2O]+	229.089640	147.6
[M+HCOO]-	291.090581	173.1
[M+CH3COO]-	305.106231	194.5
[M+Na-2H]-	267.067046	160.4
[M]+	246.09183142	155.1
[M]-	246.09292858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.