PubChemLite - 1-piperazinecarboxamide, n-(5-(7-chloro-4-quinolylamino)-2-methoxybenzyl)-4-methyl-, dihydrochloride (C23H26ClN5O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)NCC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)OC

InChI

InChI=1S/C23H26ClN5O2/c1-28-9-11-29(12-10-28)23(30)26-15-16-13-18(4-6-22(16)31-2)27-20-7-8-25-21-14-17(24)3-5-19(20)21/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,27)(H,26,30)

InChIKey

AZACBQCVYISLJE-UHFFFAOYSA-N

Compound name

N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide

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]+	440.18478	206.3
[M+Na]+	462.16672	211.7
[M-H]-	438.17022	211.7
[M+NH4]+	457.21132	212.3
[M+K]+	478.14066	204.4
[M+H-H2O]+	422.17476	193.8
[M+HCOO]-	484.17570	217.0
[M+CH3COO]-	498.19135	212.8
[M+Na-2H]-	460.15217	208.4
[M]+	439.17695	206.0
[M]-	439.17805	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.18478

206.3

[M+Na]+

462.16672

211.7

[M-H]-

438.17022

211.7

[M+NH4]+

457.21132

212.3

[M+K]+

478.14066

204.4

[M+H-H2O]+

422.17476

193.8

[M+HCOO]-

484.17570

217.0

[M+CH3COO]-

498.19135

212.8

[M+Na-2H]-

460.15217

208.4

[M]+

439.17695

206.0

[M]-

439.17805

206.0

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

1-piperazinecarboxamide, n-(5-(7-chloro-4-quinolylamino)-2-methoxybenzyl)-4-methyl-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe