CID 3497676

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

Structural Information

Molecular Formula
C22H19Cl2N3OS2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.03467 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.04195 217.7
[M+Na]+ 498.02389 231.0
[M-H]- 474.02739 224.9
[M+NH4]+ 493.06849 228.9
[M+K]+ 513.99783 219.6
[M+H-H2O]+ 458.03193 206.4
[M+HCOO]- 520.03287 215.3
[M+CH3COO]- 534.04852 224.4
[M+Na-2H]- 496.00934 211.5
[M]+ 475.03412 216.9
[M]- 475.03522 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.