PubChemLite - 2-amino-1-(3,4-dichlorophenyl)-4-[2-(ethylsulfanyl)-3-thienyl]-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C24H23Cl2N3OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=C(C=C4)Cl)Cl)N)C#N

InChI

InChI=1S/C24H23Cl2N3OS2/c1-4-31-23-14(7-8-32-23)20-15(12-27)22(28)29(13-5-6-16(25)17(26)9-13)18-10-24(2,3)11-19(30)21(18)20/h5-9,20H,4,10-11,28H2,1-3H3

InChIKey

KVWXPJBJWMVVCA-UHFFFAOYSA-N

Compound name

2-amino-1-(3,4-dichlorophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-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]+	504.07323	222.9
[M+Na]+	526.05517	236.8
[M-H]-	502.05867	230.2
[M+NH4]+	521.09977	235.0
[M+K]+	542.02911	225.1
[M+H-H2O]+	486.06321	212.1
[M+HCOO]-	548.06415	219.9
[M+CH3COO]-	562.07980	229.5
[M+Na-2H]-	524.04062	217.1
[M]+	503.06540	223.3
[M]-	503.06650	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.07323

222.9

[M+Na]+

526.05517

236.8

[M-H]-

502.05867

230.2

[M+NH4]+

521.09977

235.0

[M+K]+

542.02911

225.1

[M+H-H2O]+

486.06321

212.1

[M+HCOO]-

548.06415

219.9

[M+CH3COO]-

562.07980

229.5

[M+Na-2H]-

524.04062

217.1

[M]+

503.06540

223.3

[M]-

503.06650

223.3

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

2-amino-1-(3,4-dichlorophenyl)-4-[2-(ethylsulfanyl)-3-thienyl]-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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