PubChemLite - Schembl6709492 (C28H25Cl2N3O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H25Cl2N3O3/c29-21-4-1-19(2-5-21)16-31-28(35)25-18-33(23-8-6-22(30)7-9-23)26-10-3-20(15-24(26)27(25)34)17-32-11-13-36-14-12-32/h1-10,15,18H,11-14,16-17H2,(H,31,35)

InChIKey

NVWQPCNTGGJQIV-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-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]+	522.13458	225.5
[M+Na]+	544.11652	232.0
[M-H]-	520.12002	234.7
[M+NH4]+	539.16112	228.4
[M+K]+	560.09046	224.6
[M+H-H2O]+	504.12456	212.0
[M+HCOO]-	566.12550	230.0
[M+CH3COO]-	580.14115	231.2
[M+Na-2H]-	542.10197	224.9
[M]+	521.12675	227.6
[M]-	521.12785	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.13458

225.5

[M+Na]+

544.11652

232.0

[M-H]-

520.12002

234.7

[M+NH4]+

539.16112

228.4

[M+K]+

560.09046

224.6

[M+H-H2O]+

504.12456

212.0

[M+HCOO]-

566.12550

230.0

[M+CH3COO]-

580.14115

231.2

[M+Na-2H]-

542.10197

224.9

[M]+

521.12675

227.6

[M]-

521.12785

227.6

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

Schembl6709492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe