PubChemLite - 4-[4-(allyloxy)phenyl]-2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C28H28ClN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)OCC=C)C(=O)CC(C3)(C)C

InChI

InChI=1S/C28H28ClN3O2/c1-5-13-34-19-11-9-18(10-12-19)25-20(16-30)27(31)32(22-8-6-7-21(29)17(22)2)23-14-28(3,4)15-24(33)26(23)25/h5-12,25H,1,13-15,31H2,2-4H3

InChIKey

LNYRDQFRKHYJCX-UHFFFAOYSA-N

Compound name

2-amino-1-(3-chloro-2-methylphenyl)-7,7-dimethyl-5-oxo-4-(4-prop-2-enoxyphenyl)-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]+	474.19428	221.5
[M+Na]+	496.17622	233.6
[M-H]-	472.17972	227.9
[M+NH4]+	491.22082	230.7
[M+K]+	512.15016	221.6
[M+H-H2O]+	456.18426	205.6
[M+HCOO]-	518.18520	230.0
[M+CH3COO]-	532.20085	227.8
[M+Na-2H]-	494.16167	217.8
[M]+	473.18645	217.9
[M]-	473.18755	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.19428

221.5

[M+Na]+

496.17622

233.6

[M-H]-

472.17972

227.9

[M+NH4]+

491.22082

230.7

[M+K]+

512.15016

221.6

[M+H-H2O]+

456.18426

205.6

[M+HCOO]-

518.18520

230.0

[M+CH3COO]-

532.20085

227.8

[M+Na-2H]-

494.16167

217.8

[M]+

473.18645

217.9

[M]-

473.18755

217.9

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

4-[4-(allyloxy)phenyl]-2-amino-1-(3-chloro-2-methylphenyl)-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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