PubChemLite - 1-piperazinecarboxamide, 4-(5-(7-chloro-4-quinolylamino)-2-hydroxybenzyl)-n,n-diethyl-, dihydrochloride (C25H30ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)N1CCN(CC1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O

InChI

InChI=1S/C25H30ClN5O2/c1-3-30(4-2)25(33)31-13-11-29(12-14-31)17-18-15-20(6-8-24(18)32)28-22-9-10-27-23-16-19(26)5-7-21(22)23/h5-10,15-16,32H,3-4,11-14,17H2,1-2H3,(H,27,28)

InChIKey

ARBRQCGIQVHMFV-UHFFFAOYSA-N

Compound name

4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-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]+	468.21608	214.2
[M+Na]+	490.19802	218.3
[M-H]-	466.20152	219.3
[M+NH4]+	485.24262	218.9
[M+K]+	506.17196	211.3
[M+H-H2O]+	450.20606	201.6
[M+HCOO]-	512.20700	223.2
[M+CH3COO]-	526.22265	219.7
[M+Na-2H]-	488.18347	214.3
[M]+	467.20825	214.0
[M]-	467.20935	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21608

214.2

[M+Na]+

490.19802

218.3

[M-H]-

466.20152

219.3

[M+NH4]+

485.24262

218.9

[M+K]+

506.17196

211.3

[M+H-H2O]+

450.20606

201.6

[M+HCOO]-

512.20700

223.2

[M+CH3COO]-

526.22265

219.7

[M+Na-2H]-

488.18347

214.3

[M]+

467.20825

214.0

[M]-

467.20935

214.0

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

1-piperazinecarboxamide, 4-(5-(7-chloro-4-quinolylamino)-2-hydroxybenzyl)-n,n-diethyl-, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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