CID 4542071

311334-31-3

Structural Information

Molecular Formula
C23H20ClN3O2
SMILES
COC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Cl)N)C#N
InChI
InChI=1S/C23H20ClN3O2/c1-29-17-11-5-14(6-12-17)21-18(13-25)23(26)27(16-9-7-15(24)8-10-16)19-3-2-4-20(28)22(19)21/h5-12,21H,2-4,26H2,1H3
InChIKey
QVUHXCZCIZDVNL-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

405.1244 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13168 202.0
[M+Na]+ 428.11362 213.3
[M-H]- 404.11712 208.1
[M+NH4]+ 423.15822 211.4
[M+K]+ 444.08756 202.5
[M+H-H2O]+ 388.12166 186.2
[M+HCOO]- 450.12260 211.9
[M+CH3COO]- 464.13825 209.2
[M+Na-2H]- 426.09907 200.9
[M]+ 405.12385 196.5
[M]- 405.12495 196.5
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.