PubChemLite - 2-amino-4-(2-chlorophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C25H20Cl2F3N3O)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CC=CC=C4Cl)C(=O)C1)C

InChI

InChI=1S/C25H20Cl2F3N3O/c1-24(2)10-19-22(20(34)11-24)21(14-5-3-4-6-16(14)26)15(12-31)23(32)33(19)18-9-13(25(28,29)30)7-8-17(18)27/h3-9,21H,10-11,32H2,1-2H3

InChIKey

VBCVJANPSQKMRL-UHFFFAOYSA-N

Compound name

2-amino-4-(2-chlorophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-5-oxo-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]+	506.10085	219.5
[M+Na]+	528.08279	233.4
[M-H]-	504.08629	222.1
[M+NH4]+	523.12739	228.3
[M+K]+	544.05673	220.7
[M+H-H2O]+	488.09083	202.9
[M+HCOO]-	550.09177	220.3
[M+CH3COO]-	564.10742	225.0
[M+Na-2H]-	526.06824	215.9
[M]+	505.09302	212.9
[M]-	505.09412	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10085

219.5

[M+Na]+

528.08279

233.4

[M-H]-

504.08629

222.1

[M+NH4]+

523.12739

228.3

[M+K]+

544.05673

220.7

[M+H-H2O]+

488.09083

202.9

[M+HCOO]-

550.09177

220.3

[M+CH3COO]-

564.10742

225.0

[M+Na-2H]-

526.06824

215.9

[M]+

505.09302

212.9

[M]-

505.09412

212.9

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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