PubChemLite - 2-amino-4-(5-bromo-2-thienyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C23H19BrF3N3OS)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC=C(S4)Br)C(=O)C1)C

InChI

InChI=1S/C23H19BrF3N3OS/c1-22(2)9-15-20(16(31)10-22)19(17-6-7-18(24)32-17)14(11-28)21(29)30(15)13-5-3-4-12(8-13)23(25,26)27/h3-8,19H,9-10,29H2,1-2H3

InChIKey

NVWFAHYDEMPLGU-UHFFFAOYSA-N

Compound name

2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-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]+	522.04573	214.2
[M+Na]+	544.02767	229.3
[M-H]-	520.03117	219.2
[M+NH4]+	539.07227	226.8
[M+K]+	560.00161	212.0
[M+H-H2O]+	504.03571	204.5
[M+HCOO]-	566.03665	220.9
[M+CH3COO]-	580.05230	222.1
[M+Na-2H]-	542.01312	211.2
[M]+	521.03790	223.2
[M]-	521.03900	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.04573

214.2

[M+Na]+

544.02767

229.3

[M-H]-

520.03117

219.2

[M+NH4]+

539.07227

226.8

[M+K]+

560.00161

212.0

[M+H-H2O]+

504.03571

204.5

[M+HCOO]-

566.03665

220.9

[M+CH3COO]-

580.05230

222.1

[M+Na-2H]-

542.01312

211.2

[M]+

521.03790

223.2

[M]-

521.03900

223.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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