PubChemLite - 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]+	320.18880	179.0
[M+Na]+	342.17074	184.7
[M-H]-	318.17424	182.4
[M+NH4]+	337.21534	194.2
[M+K]+	358.14468	179.6
[M+H-H2O]+	302.17878	170.8
[M+HCOO]-	364.17972	196.0
[M+CH3COO]-	378.19537	218.3
[M+Na-2H]-	340.15619	182.4
[M]+	319.18097	183.5
[M]-	319.18207	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.18880

179.0

[M+Na]+

342.17074

184.7

[M-H]-

318.17424

182.4

[M+NH4]+

337.21534

194.2

[M+K]+

358.14468

179.6

[M+H-H2O]+

302.17878

170.8

[M+HCOO]-

364.17972

196.0

[M+CH3COO]-

378.19537

218.3

[M+Na-2H]-

340.15619

182.4

[M]+

319.18097

183.5

[M]-

319.18207

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