PubChemLite - Piperazineethanol, 4-phenyl-, n-(7-chloro-2-methyl-4-quinolyl)anthranilate, dihydrochloride (C29H29ClN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C=CC(=CC2=N1)Cl)NC3=CC=CC=C3C(=O)OCCN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C29H29ClN4O2/c1-21-19-27(24-12-11-22(30)20-28(24)31-21)32-26-10-6-5-9-25(26)29(35)36-18-17-33-13-15-34(16-14-33)23-7-3-2-4-8-23/h2-12,19-20H,13-18H2,1H3,(H,31,32)

InChIKey

CZYHKIBSWVAMQG-UHFFFAOYSA-N

Compound name

2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloro-2-methylquinolin-4-yl)amino]benzoate

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]+	501.20518	223.2
[M+Na]+	523.18712	227.6
[M-H]-	499.19062	230.6
[M+NH4]+	518.23172	225.9
[M+K]+	539.16106	218.7
[M+H-H2O]+	483.19516	208.2
[M+HCOO]-	545.19610	231.5
[M+CH3COO]-	559.21175	228.1
[M+Na-2H]-	521.17257	223.6
[M]+	500.19735	222.5
[M]-	500.19845	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.20518

223.2

[M+Na]+

523.18712

227.6

[M-H]-

499.19062

230.6

[M+NH4]+

518.23172

225.9

[M+K]+

539.16106

218.7

[M+H-H2O]+

483.19516

208.2

[M+HCOO]-

545.19610

231.5

[M+CH3COO]-

559.21175

228.1

[M+Na-2H]-

521.17257

223.6

[M]+

500.19735

222.5

[M]-

500.19845

222.5

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

Piperazineethanol, 4-phenyl-, n-(7-chloro-2-methyl-4-quinolyl)anthranilate, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe