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]+ 420.110946 203.9
[M+Na]+ 442.092888 216.1
[M-H]- 418.096394 211.5
[M+NH4]+ 437.137493 212.7
[M+K]+ 458.066828 206.2
[M+H-H2O]+ 402.100930 188.4
[M+HCOO]- 464.101871 211.2
[M+CH3COO]- 478.117521 211.3
[M+Na-2H]- 440.078336 202.6
[M]+ 419.10312142 199.2
[M]- 419.10421858 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.