CID 5228837

311330-83-3

Structural Information

Molecular Formula
C23H18ClN3O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)Cl)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1
InChI
InChI=1S/C23H18ClN3O3/c24-14-5-7-15(8-6-14)27-17-2-1-3-18(28)22(17)21(16(11-25)23(27)26)13-4-9-19-20(10-13)30-12-29-19/h4-10,21H,1-3,12,26H2
InChIKey
DREOQBDBNKGMCS-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

419.10367 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11095 203.9
[M+Na]+ 442.09289 216.1
[M-H]- 418.09639 211.5
[M+NH4]+ 437.13749 212.7
[M+K]+ 458.06683 206.2
[M+H-H2O]+ 402.10093 188.4
[M+HCOO]- 464.10187 211.2
[M+CH3COO]- 478.11752 211.3
[M+Na-2H]- 440.07834 202.6
[M]+ 419.10312 199.2
[M]- 419.10422 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.