CID 4327044

441783-39-7

Structural Information

Molecular Formula
C22H19Cl2N3OS
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC(=C4)Cl)Cl)N)C#N
InChI
InChI=1S/C22H19Cl2N3OS/c1-2-15-6-7-19(29-15)20-16(11-25)22(26)27(14-9-12(23)8-13(24)10-14)17-4-3-5-18(28)21(17)20/h6-10,20H,2-5,26H2,1H3
InChIKey
OALOOINGEDPFKZ-UHFFFAOYSA-N
Compound name
2-amino-1-(3,5-dichlorophenyl)-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

443.0626 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06988 212.4
[M+Na]+ 466.05182 225.8
[M-H]- 442.05532 219.3
[M+NH4]+ 461.09642 224.1
[M+K]+ 482.02576 214.0
[M+H-H2O]+ 426.05986 199.7
[M+HCOO]- 488.06080 214.4
[M+CH3COO]- 502.07645 219.7
[M+Na-2H]- 464.03727 206.4
[M]+ 443.06205 210.4
[M]- 443.06315 210.4
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.