CID 4999037

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

Structural Information

Molecular Formula
C22H20ClN3OS2
SMILES
CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4Cl)N)C#N
InChI
InChI=1S/C22H20ClN3OS2/c1-2-28-22-13(10-11-29-22)19-14(12-24)21(25)26(16-7-4-3-6-15(16)23)17-8-5-9-18(27)20(17)19/h3-4,6-7,10-11,19H,2,5,8-9,25H2,1H3
InChIKey
SOSYNTOIOUCLMR-UHFFFAOYSA-N
Compound name
2-amino-1-(2-chlorophenyl)-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

441.07364 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08092 211.7
[M+Na]+ 464.06286 224.3
[M-H]- 440.06636 219.1
[M+NH4]+ 459.10746 223.4
[M+K]+ 480.03680 213.1
[M+H-H2O]+ 424.07090 199.3
[M+HCOO]- 486.07184 213.6
[M+CH3COO]- 500.08749 218.8
[M+Na-2H]- 462.04831 206.6
[M]+ 441.07309 209.4
[M]- 441.07419 209.4
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.