PubChemLite - 2-amino-4-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C24H17ClF3N3O3)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1

InChI

InChI=1S/C24H17ClF3N3O3/c25-15-6-5-13(24(26,27)28)9-17(15)31-16-2-1-3-18(32)22(16)21(14(10-29)23(31)30)12-4-7-19-20(8-12)34-11-33-19/h4-9,21H,1-3,11,30H2

InChIKey

VURPZFMPYWKTQZ-UHFFFAOYSA-N

Compound name

2-amino-4-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-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]+	488.09834	216.7
[M+Na]+	510.08028	229.2
[M-H]-	486.08378	220.9
[M+NH4]+	505.12488	223.1
[M+K]+	526.05422	219.2
[M+H-H2O]+	470.08832	199.3
[M+HCOO]-	532.08926	219.5
[M+CH3COO]-	546.10491	222.4
[M+Na-2H]-	508.06573	213.7
[M]+	487.09051	209.5
[M]-	487.09161	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.09834

216.7

[M+Na]+

510.08028

229.2

[M-H]-

486.08378

220.9

[M+NH4]+

505.12488

223.1

[M+K]+

526.05422

219.2

[M+H-H2O]+

470.08832

199.3

[M+HCOO]-

532.08926

219.5

[M+CH3COO]-

546.10491

222.4

[M+Na-2H]-

508.06573

213.7

[M]+

487.09051

209.5

[M]-

487.09161

209.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe