PubChemLite - 55300-28-2 (C28H26Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H26Cl2N4O2/c29-20-5-8-22(9-6-20)34-15-13-33(14-16-34)17-18-36-28(35)24-3-1-2-4-25(24)32-26-11-12-31-27-19-21(30)7-10-23(26)27/h1-12,19H,13-18H2,(H,31,32)

InChIKey

LLBLXGVWHQTALB-UHFFFAOYSA-N

Compound name

2-[4-(4-chlorophenyl)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]+	521.15058	222.4
[M+Na]+	543.13252	227.6
[M-H]-	519.13602	229.0
[M+NH4]+	538.17712	225.0
[M+K]+	559.10646	218.5
[M+H-H2O]+	503.14056	207.8
[M+HCOO]-	565.14150	226.2
[M+CH3COO]-	579.15715	227.1
[M+Na-2H]-	541.11797	222.8
[M]+	520.14275	223.1
[M]-	520.14385	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15058

222.4

[M+Na]+

543.13252

227.6

[M-H]-

519.13602

229.0

[M+NH4]+

538.17712

225.0

[M+K]+

559.10646

218.5

[M+H-H2O]+

503.14056

207.8

[M+HCOO]-

565.14150

226.2

[M+CH3COO]-

579.15715

227.1

[M+Na-2H]-

541.11797

222.8

[M]+

520.14275

223.1

[M]-

520.14385

223.1

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

55300-28-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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