2-amino-1-(3,5-dichlorophenyl)-4-[2-(ethylsulfanyl)-3-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile (C22H19Cl2N3OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC(=C4)Cl)Cl)N)C#N

InChI

InChI=1S/C22H19Cl2N3OS2/c1-2-29-22-15(6-7-30-22)19-16(11-25)21(26)27(14-9-12(23)8-13(24)10-14)17-4-3-5-18(28)20(17)19/h6-10,19H,2-5,26H2,1H3

InChIKey

SVXXCVKJPKYLQL-UHFFFAOYSA-N

Compound name

2-amino-1-(3,5-dichlorophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-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]+	476.041946	217.7
[M+Na]+	498.023888	231.0
[M-H]-	474.027394	224.9
[M+NH4]+	493.068493	228.9
[M+K]+	513.997828	219.6
[M+H-H2O]+	458.031930	206.4
[M+HCOO]-	520.032871	215.3
[M+CH3COO]-	534.048521	224.4
[M+Na-2H]-	496.009336	211.5
[M]+	475.03412142	216.9
[M]-	475.03521858	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.041946

217.7

[M+Na]+

498.023888

231.0

[M-H]-

474.027394

224.9

[M+NH4]+

493.068493

228.9

[M+K]+

513.997828

219.6

[M+H-H2O]+

458.031930

206.4

[M+HCOO]-

520.032871

215.3

[M+CH3COO]-

534.048521

224.4

[M+Na-2H]-

496.009336

211.5

[M]+

475.03412142

216.9

[M]-

475.03521858

216.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe