PubChemLite - 2-amino-4-(4-bromophenyl)-5-oxo-7-phenyl-1-(1h-1,2,4-triazol-5-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C24H19BrN6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19BrN6O/c25-17-8-6-15(7-9-17)21-18(12-26)23(27)31(24-28-13-29-30-24)19-10-16(11-20(32)22(19)21)14-4-2-1-3-5-14/h1-9,13,16,21H,10-11,27H2,(H,28,29,30)

InChIKey

FEVPCTUPMIVSQI-UHFFFAOYSA-N

Compound name

2-amino-4-(4-bromophenyl)-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]+	487.08766	208.5
[M+Na]+	509.06960	219.9
[M-H]-	485.07310	212.7
[M+NH4]+	504.11420	214.1
[M+K]+	525.04354	202.1
[M+H-H2O]+	469.07764	196.4
[M+HCOO]-	531.07858	218.5
[M+CH3COO]-	545.09423	214.6
[M+Na-2H]-	507.05505	207.1
[M]+	486.07983	214.6
[M]-	486.08093	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.08766

208.5

[M+Na]+

509.06960

219.9

[M-H]-

485.07310

212.7

[M+NH4]+

504.11420

214.1

[M+K]+

525.04354

202.1

[M+H-H2O]+

469.07764

196.4

[M+HCOO]-

531.07858

218.5

[M+CH3COO]-

545.09423

214.6

[M+Na-2H]-

507.05505

207.1

[M]+

486.07983

214.6

[M]-

486.08093

214.6

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

2-amino-4-(4-bromophenyl)-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