PubChemLite - 311327-33-0 (C23H17ClF3N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H17ClF3N3O/c24-15-9-7-13(8-10-15)20-17(12-28)22(29)30(18-5-2-6-19(31)21(18)20)16-4-1-3-14(11-16)23(25,26)27/h1,3-4,7-11,20H,2,5-6,29H2

InChIKey

UNTLNNOZJNHROQ-UHFFFAOYSA-N

Compound name

2-amino-4-(4-chlorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-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]+	444.10851	207.9
[M+Na]+	466.09045	219.5
[M-H]-	442.09395	210.2
[M+NH4]+	461.13505	215.8
[M+K]+	482.06439	207.6
[M+H-H2O]+	426.09849	190.0
[M+HCOO]-	488.09943	213.3
[M+CH3COO]-	502.11508	213.6
[M+Na-2H]-	464.07590	205.7
[M]+	443.10068	197.8
[M]-	443.10178	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.10851

207.9

[M+Na]+

466.09045

219.5

[M-H]-

442.09395

210.2

[M+NH4]+

461.13505

215.8

[M+K]+

482.06439

207.6

[M+H-H2O]+

426.09849

190.0

[M+HCOO]-

488.09943

213.3

[M+CH3COO]-

502.11508

213.6

[M+Na-2H]-

464.07590

205.7

[M]+

443.10068

197.8

[M]-

443.10178

197.8

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

311327-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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