PubChemLite - 311328-59-3 (C25H21ClF3N3O)

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(C=C4)Cl)C(=O)C1)C

InChI

InChI=1S/C25H21ClF3N3O/c1-24(2)11-19-22(20(33)12-24)21(14-6-8-16(26)9-7-14)18(13-30)23(31)32(19)17-5-3-4-15(10-17)25(27,28)29/h3-10,21H,11-12,31H2,1-2H3

InChIKey

VGACJHSEWNBWJT-UHFFFAOYSA-N

Compound name

2-amino-4-(4-chlorophenyl)-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]+	472.13982	216.0
[M+Na]+	494.12176	228.8
[M-H]-	470.12526	218.9
[M+NH4]+	489.16636	225.1
[M+K]+	510.09570	216.6
[M+H-H2O]+	454.12980	198.4
[M+HCOO]-	516.13074	220.9
[M+CH3COO]-	530.14639	221.7
[M+Na-2H]-	492.10721	213.4
[M]+	471.13199	207.3
[M]-	471.13309	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13982

216.0

[M+Na]+

494.12176

228.8

[M-H]-

470.12526

218.9

[M+NH4]+

489.16636

225.1

[M+K]+

510.09570

216.6

[M+H-H2O]+

454.12980

198.4

[M+HCOO]-

516.13074

220.9

[M+CH3COO]-

530.14639

221.7

[M+Na-2H]-

492.10721

213.4

[M]+

471.13199

207.3

[M]-

471.13309

207.3

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

311328-59-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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