CID 4052032

2-amino-1-(3-chloro-2-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C23H22ClN3OS
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C(=CC=C4)Cl)C)N)C#N
InChI
InChI=1S/C23H22ClN3OS/c1-3-14-10-11-20(29-14)21-15(12-25)23(26)27(17-7-4-6-16(24)13(17)2)18-8-5-9-19(28)22(18)21/h4,6-7,10-11,21H,3,5,8-9,26H2,1-2H3
InChIKey
RVUCHCFSWPSVNE-UHFFFAOYSA-N
Compound name
2-amino-1-(3-chloro-2-methylphenyl)-4-(5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.11722 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.12450 196.1
[M+Na]+ 446.10644 210.1
[M+NH4]+ 441.15104 201.5
[M+K]+ 462.08038 197.8
[M-H]- 422.10994 195.3
[M+Na-2H]- 444.09189 199.6
[M]+ 423.11667 197.9
[M]- 423.11777 197.9
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.