PubChemLite - 2-amino-4-(5-tert-butyl-2-thienyl)-1-(3-chloro-2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C25H26ClN3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2C3=C(C(C(=C2N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)CCC3

InChI

InChI=1S/C25H26ClN3OS/c1-14-16(26)7-5-8-17(14)29-18-9-6-10-19(30)23(18)22(15(13-27)24(29)28)20-11-12-21(31-20)25(2,3)4/h5,7-8,11-12,22H,6,9-10,28H2,1-4H3

InChIKey

OFJVPBUKNPEUOT-UHFFFAOYSA-N

Compound name

2-amino-4-(5-tert-butylthiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-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]+	452.15578	222.2
[M+Na]+	474.13772	234.0
[M-H]-	450.14122	229.5
[M+NH4]+	469.18232	233.1
[M+K]+	490.11166	223.3
[M+H-H2O]+	434.14576	208.7
[M+HCOO]-	496.14670	226.2
[M+CH3COO]-	510.16235	228.8
[M+Na-2H]-	472.12317	216.1
[M]+	451.14795	219.1
[M]-	451.14905	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15578

222.2

[M+Na]+

474.13772

234.0

[M-H]-

450.14122

229.5

[M+NH4]+

469.18232

233.1

[M+K]+

490.11166

223.3

[M+H-H2O]+

434.14576

208.7

[M+HCOO]-

496.14670

226.2

[M+CH3COO]-

510.16235

228.8

[M+Na-2H]-

472.12317

216.1

[M]+

451.14795

219.1

[M]-

451.14905

219.1

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-tert-butyl-2-thienyl)-1-(3-chloro-2-methylphenyl)-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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