PubChemLite - 2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-1-(1h-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C24H18Cl2N6O)

Structural Information

Molecular Formula

SMILES

C1C(CC(=O)C2=C1N(C(=C(C2C3=C(C=C(C=C3)Cl)Cl)C#N)N)C4=NC=NN4)C5=CC=CC=C5

InChI

InChI=1S/C24H18Cl2N6O/c25-15-6-7-16(18(26)10-15)21-17(11-27)23(28)32(24-29-12-30-31-24)19-8-14(9-20(33)22(19)21)13-4-2-1-3-5-13/h1-7,10,12,14,21H,8-9,28H2,(H,29,30,31)

InChIKey

CNQLMURRNZKPKP-UHFFFAOYSA-N

Compound name

2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-1-(1H-1,2,4-triazol-5-yl)-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]+	477.09920	215.4
[M+Na]+	499.08114	226.9
[M-H]-	475.08464	217.8
[M+NH4]+	494.12574	219.1
[M+K]+	515.05508	213.5
[M+H-H2O]+	459.08918	196.6
[M+HCOO]-	521.09012	216.3
[M+CH3COO]-	535.10577	219.6
[M+Na-2H]-	497.06659	211.1
[M]+	476.09137	208.4
[M]-	476.09247	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.09920

215.4

[M+Na]+

499.08114

226.9

[M-H]-

475.08464

217.8

[M+NH4]+

494.12574

219.1

[M+K]+

515.05508

213.5

[M+H-H2O]+

459.08918

196.6

[M+HCOO]-

521.09012

216.3

[M+CH3COO]-

535.10577

219.6

[M+Na-2H]-

497.06659

211.1

[M]+

476.09137

208.4

[M]-

476.09247

208.4

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

2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-1-(1h-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe