PubChemLite - 55300-39-5 (C29H28Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2CCN(CC2)CCOC(=O)C3=CC=CC=C3NC4=C5C=CC(=CC5=NC=C4)Cl

InChI

InChI=1S/C29H28Cl2N4O2/c1-20-24(31)6-4-8-28(20)35-15-13-34(14-16-35)17-18-37-29(36)23-5-2-3-7-25(23)33-26-11-12-32-27-19-21(30)9-10-22(26)27/h2-12,19H,13-18H2,1H3,(H,32,33)

InChIKey

JQZOXCNPSQXWJP-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[(7-chloroquinolin-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]+	535.16622	228.0
[M+Na]+	557.14816	233.6
[M-H]-	533.15166	234.8
[M+NH4]+	552.19276	230.3
[M+K]+	573.12210	224.4
[M+H-H2O]+	517.15620	213.4
[M+HCOO]-	579.15714	231.4
[M+CH3COO]-	593.17279	232.5
[M+Na-2H]-	555.13361	227.0
[M]+	534.15839	229.4
[M]-	534.15949	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.16622

228.0

[M+Na]+

557.14816

233.6

[M-H]-

533.15166

234.8

[M+NH4]+

552.19276

230.3

[M+K]+

573.12210

224.4

[M+H-H2O]+

517.15620

213.4

[M+HCOO]-

579.15714

231.4

[M+CH3COO]-

593.17279

232.5

[M+Na-2H]-

555.13361

227.0

[M]+

534.15839

229.4

[M]-

534.15949

229.4

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

55300-39-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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