PubChemLite - Brn 0466671 (C28H21ClF3N3O)

Structural Information

Molecular Formula

SMILES

C1CN(CC=C1C2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F

InChI

InChI=1S/C28H21ClF3N3O/c29-22-6-1-18(2-7-22)19-12-15-35(16-13-19)27(36)20-3-8-23(9-4-20)34-25-11-14-33-26-17-21(28(30,31)32)5-10-24(25)26/h1-12,14,17H,13,15-16H2,(H,33,34)

InChIKey

VLNZHMSMASUUKG-UHFFFAOYSA-N

Compound name

[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

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]+	508.13982	217.9
[M+Na]+	530.12176	231.8
[M+NH4]+	525.16636	223.3
[M+K]+	546.09570	222.3
[M-H]-	506.12526	221.8
[M+Na-2H]-	528.10721	226.5
[M]+	507.13199	221.3
[M]-	507.13309	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13982

217.9

[M+Na]+

530.12176

231.8

[M+NH4]+

525.16636

223.3

[M+K]+

546.09570

222.3

[M-H]-

506.12526

221.8

[M+Na-2H]-

528.10721

226.5

[M]+

507.13199

221.3

[M]-

507.13309

221.3

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

Brn 0466671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe