PubChemLite - 1-piperazinecarboxamide, n-(5-(7-chloro-4-quinolylamino)-2-hydroxybenzyl)-n-ethyl-4-methyl-, dihydrochloride (C24H28ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O)C(=O)N4CCN(CC4)C

InChI

InChI=1S/C24H28ClN5O2/c1-3-29(24(32)30-12-10-28(2)11-13-30)16-17-14-19(5-7-23(17)31)27-21-8-9-26-22-15-18(25)4-6-20(21)22/h4-9,14-15,31H,3,10-13,16H2,1-2H3,(H,26,27)

InChIKey

BIKCXBLIECXBNY-UHFFFAOYSA-N

Compound name

N-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N-ethyl-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]+	454.20043	210.0
[M+Na]+	476.18237	214.6
[M-H]-	452.18587	215.3
[M+NH4]+	471.22697	215.3
[M+K]+	492.15631	207.8
[M+H-H2O]+	436.19041	197.6
[M+HCOO]-	498.19135	219.4
[M+CH3COO]-	512.20700	216.0
[M+Na-2H]-	474.16782	210.6
[M]+	453.19260	209.5
[M]-	453.19370	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.20043

210.0

[M+Na]+

476.18237

214.6

[M-H]-

452.18587

215.3

[M+NH4]+

471.22697

215.3

[M+K]+

492.15631

207.8

[M+H-H2O]+

436.19041

197.6

[M+HCOO]-

498.19135

219.4

[M+CH3COO]-

512.20700

216.0

[M+Na-2H]-

474.16782

210.6

[M]+

453.19260

209.5

[M]-

453.19370

209.5

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-hydroxybenzyl)-n-ethyl-4-methyl-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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