CID 4463903

476483-78-0

Structural Information

Molecular Formula
C22H19Cl2N3OS
SMILES
CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=C(C=C4)Cl)Cl)N)C#N
InChI
InChI=1S/C22H19Cl2N3OS/c1-11-8-14(12(2)29-11)20-15(10-25)22(26)27(13-6-7-16(23)17(24)9-13)18-4-3-5-19(28)21(18)20/h6-9,20H,3-5,26H2,1-2H3
InChIKey
DXZPSJPFABXHRD-UHFFFAOYSA-N
Compound name
2-amino-1-(3,4-dichlorophenyl)-4-(2,5-dimethylthiophen-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

443.0626 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06988 212.9
[M+Na]+ 466.05182 226.9
[M-H]- 442.05532 220.2
[M+NH4]+ 461.09642 224.9
[M+K]+ 482.02576 215.4
[M+H-H2O]+ 426.05986 200.5
[M+HCOO]- 488.06080 214.9
[M+CH3COO]- 502.07645 220.4
[M+Na-2H]- 464.03727 206.3
[M]+ 443.06205 211.2
[M]- 443.06315 211.2
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.