CID 55464

Quinacainol

Structural Information

Molecular Formula

C₂₁H₃₀N₂O

SMILES

CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(CCC3CCNCC3)O

InChI

InChI=1S/C21H30N2O/c1-21(2,3)20-14-17(16-6-4-5-7-18(16)23-20)19(24)9-8-15-10-12-22-13-11-15/h4-7,14-15,19,22,24H,8-13H2,1-3H3

InChIKey

OPNPUTUBENWDBA-UHFFFAOYSA-N

Compound name

1-(2-tert-butylquinolin-4-yl)-3-piperidin-4-ylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 113
Patents: 326.2358 Da
Monoisotopic Mass: 4.1
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]+	327.24308	184.2
[M+Na]+	349.22502	187.1
[M-H]-	325.22852	184.6
[M+NH4]+	344.26962	194.8
[M+K]+	365.19896	180.9
[M+H-H2O]+	309.23306	175.0
[M+HCOO]-	371.23400	193.4
[M+CH3COO]-	385.24965	206.9
[M+Na-2H]-	347.21047	186.0
[M]+	326.23525	178.4
[M]-	326.23635	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe