CID 71826

Cletoquine

Structural Information

Molecular Formula

C₁₆H₂₂ClN₃O

SMILES

CC(CCCNCCO)NC1=C2C=CC(=CC2=NC=C1)Cl

InChI

InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)

InChIKey

XFICNUNWUREFDP-UHFFFAOYSA-N

Compound name

2-[4-[(7-chloroquinolin-4-yl)amino]pentylamino]ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 17
References: 100
Patents: 307.14514 Da
Monoisotopic Mass: 2.7
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]+	308.15242	171.5
[M+Na]+	330.13436	177.4
[M-H]-	306.13786	172.4
[M+NH4]+	325.17896	185.8
[M+K]+	346.10830	171.2
[M+H-H2O]+	290.14240	164.1
[M+HCOO]-	352.14334	187.5
[M+CH3COO]-	366.15899	208.7
[M+Na-2H]-	328.11981	176.6
[M]+	307.14459	173.6
[M]-	307.14569	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe