Chloroquine (C18H26ClN3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl

InChI

InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)

InChIKey

WHTVZRBIWZFKQO-UHFFFAOYSA-N

Compound name

4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

Related CIDs

2D Structure

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]+	320.188796	179.0
[M+Na]+	342.170738	184.7
[M-H]-	318.174244	182.4
[M+NH4]+	337.215343	194.2
[M+K]+	358.144678	179.6
[M+H-H2O]+	302.178780	170.8
[M+HCOO]-	364.179721	196.0
[M+CH3COO]-	378.195371	218.3
[M+Na-2H]-	340.156186	182.4
[M]+	319.18097142	183.5
[M]-	319.18206858	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.188796

179.0

[M+Na]+

342.170738

184.7

[M-H]-

318.174244

182.4

[M+NH4]+

337.215343

194.2

[M+K]+

358.144678

179.6

[M+H-H2O]+

302.178780

170.8

[M+HCOO]-

364.179721

196.0

[M+CH3COO]-

378.195371

218.3

[M+Na-2H]-

340.156186

182.4

[M]+

319.18097142

183.5

[M]-

319.18206858

183.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chloroquine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe