CID 2845060

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

Structural Information

Molecular Formula
C24H22ClN3O3
SMILES
COC1=C(C=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Cl)N)C#N)OC
InChI
InChI=1S/C24H22ClN3O3/c1-30-20-11-6-14(12-21(20)31-2)22-17(13-26)24(27)28(16-9-7-15(25)8-10-16)18-4-3-5-19(29)23(18)22/h6-12,22H,3-5,27H2,1-2H3
InChIKey
SEROPPBCYWTVMX-UHFFFAOYSA-N
Compound name
2-amino-1-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

435.13498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14226 208.2
[M+Na]+ 458.12420 219.5
[M-H]- 434.12770 214.4
[M+NH4]+ 453.16880 216.6
[M+K]+ 474.09814 209.6
[M+H-H2O]+ 418.13224 192.2
[M+HCOO]- 480.13318 217.8
[M+CH3COO]- 494.14883 215.2
[M+Na-2H]- 456.10965 206.2
[M]+ 435.13443 204.6
[M]- 435.13553 204.6
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.