CID 2166

Isoquine

Structural Information

Molecular Formula

C₂₀H₂₂ClN₃O

SMILES

CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O

InChI

InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

InChIKey

QGFYFOHMBDMGBZ-UHFFFAOYSA-N

Compound name

5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 609
Patents: 355.14514 Da
Monoisotopic Mass: 2.6
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]+	356.15242	185.0
[M+Na]+	378.13436	192.7
[M-H]-	354.13786	191.0
[M+NH4]+	373.17896	198.1
[M+K]+	394.10830	186.1
[M+H-H2O]+	338.14240	176.0
[M+HCOO]-	400.14334	202.3
[M+CH3COO]-	414.15899	221.3
[M+Na-2H]-	376.11981	189.4
[M]+	355.14459	188.8
[M]-	355.14569	188.8

Literature stripe

literature stripe

Patent stripe

patents stripe