PubChemLite - 2-amino-4-(2-chlorophenyl)-5-oxo-7-phenyl-1-(1h-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C24H19ClN6O)

Structural Information

Molecular Formula

SMILES

C1C(CC(=O)C2=C1N(C(=C(C2C3=CC=CC=C3Cl)C#N)N)C4=NC=NN4)C5=CC=CC=C5

InChI

InChI=1S/C24H19ClN6O/c25-18-9-5-4-8-16(18)21-17(12-26)23(27)31(24-28-13-29-30-24)19-10-15(11-20(32)22(19)21)14-6-2-1-3-7-14/h1-9,13,15,21H,10-11,27H2,(H,28,29,30)

InChIKey

LBPCNIFYOYNAEN-UHFFFAOYSA-N

Compound name

2-amino-4-(2-chlorophenyl)-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]+	443.13818	209.3
[M+Na]+	465.12012	219.7
[M-H]-	441.12362	212.2
[M+NH4]+	460.16472	213.4
[M+K]+	481.09406	206.6
[M+H-H2O]+	425.12816	190.1
[M+HCOO]-	487.12910	214.6
[M+CH3COO]-	501.14475	213.9
[M+Na-2H]-	463.10557	206.4
[M]+	442.13035	200.4
[M]-	442.13145	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.13818

209.3

[M+Na]+

465.12012

219.7

[M-H]-

441.12362

212.2

[M+NH4]+

460.16472

213.4

[M+K]+

481.09406

206.6

[M+H-H2O]+

425.12816

190.1

[M+HCOO]-

487.12910

214.6

[M+CH3COO]-

501.14475

213.9

[M+Na-2H]-

463.10557

206.4

[M]+

442.13035

200.4

[M]-

442.13145

200.4

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-chlorophenyl)-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

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