PubChemLite - 2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C22H16ClF3N4O)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CN=CC=C4)C(=O)C1

InChI

InChI=1S/C22H16ClF3N4O/c23-15-7-6-13(22(24,25)26)9-17(15)30-16-4-1-5-18(31)20(16)19(14(10-27)21(30)28)12-3-2-8-29-11-12/h2-3,6-9,11,19H,1,4-5,28H2

InChIKey

BPMRYKIRUVXVDG-UHFFFAOYSA-N

Compound name

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-pyridin-3-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]+	445.10375	206.2
[M+Na]+	467.08569	217.6
[M-H]-	443.08919	207.1
[M+NH4]+	462.13029	212.6
[M+K]+	483.05963	206.1
[M+H-H2O]+	427.09373	187.2
[M+HCOO]-	489.09467	210.4
[M+CH3COO]-	503.11032	211.4
[M+Na-2H]-	465.07114	204.6
[M]+	444.09592	196.0
[M]-	444.09702	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.10375

206.2

[M+Na]+

467.08569

217.6

[M-H]-

443.08919

207.1

[M+NH4]+

462.13029

212.6

[M+K]+

483.05963

206.1

[M+H-H2O]+

427.09373

187.2

[M+HCOO]-

489.09467

210.4

[M+CH3COO]-

503.11032

211.4

[M+Na-2H]-

465.07114

204.6

[M]+

444.09592

196.0

[M]-

444.09702

196.0

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

2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe