444927-67-7 (C28H21Cl2N3O)

Structural Information

Molecular Formula

SMILES

C1C(CC(=O)C2=C1N(C(=C(C2C3=CC=CC=C3Cl)C#N)N)C4=CC(=CC=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C28H21Cl2N3O/c29-19-9-6-10-20(15-19)33-24-13-18(17-7-2-1-3-8-17)14-25(34)27(24)26(22(16-31)28(33)32)21-11-4-5-12-23(21)30/h1-12,15,18,26H,13-14,32H2

InChIKey

CEJSRDVZIFEEHL-UHFFFAOYSA-N

Compound name

2-amino-4-(2-chlorophenyl)-1-(3-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

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]+	486.113446	224.7
[M+Na]+	508.095388	236.7
[M-H]-	484.098894	231.6
[M+NH4]+	503.139993	231.2
[M+K]+	524.069328	222.5
[M+H-H2O]+	468.103430	207.7
[M+HCOO]-	530.104371	229.1
[M+CH3COO]-	544.120021	229.9
[M+Na-2H]-	506.080836	221.3
[M]+	485.10562142	219.0
[M]-	485.10671858	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.113446

224.7

[M+Na]+

508.095388

236.7

[M-H]-

484.098894

231.6

[M+NH4]+

503.139993

231.2

[M+K]+

524.069328

222.5

[M+H-H2O]+

468.103430

207.7

[M+HCOO]-

530.104371

229.1

[M+CH3COO]-

544.120021

229.9

[M+Na-2H]-

506.080836

221.3

[M]+

485.10562142

219.0

[M]-

485.10671858

219.0

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

444927-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe