CID 4204100

2-amino-1-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C24H22ClN3O2
SMILES
CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Cl)N)C#N
InChI
InChI=1S/C24H22ClN3O2/c1-2-30-18-12-6-15(7-13-18)22-19(14-26)24(27)28(17-10-8-16(25)9-11-17)20-4-3-5-21(29)23(20)22/h6-13,22H,2-5,27H2,1H3
InChIKey
OBRACEGQFOYQHW-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.14005 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.14733 205.8
[M+Na]+ 442.12927 216.6
[M-H]- 418.13277 211.6
[M+NH4]+ 437.17387 214.6
[M+K]+ 458.10321 205.6
[M+H-H2O]+ 402.13731 189.7
[M+HCOO]- 464.13825 215.3
[M+CH3COO]- 478.15390 212.6
[M+Na-2H]- 440.11472 204.2
[M]+ 419.13950 200.5
[M]- 419.14060 200.5
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.