CID 3583533

2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C23H21BrN4O
SMILES
CCC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=NC=C(C=C4)Br)N)C#N
InChI
InChI=1S/C23H21BrN4O/c1-2-14-6-8-15(9-7-14)21-17(12-25)23(26)28(20-11-10-16(24)13-27-20)18-4-3-5-19(29)22(18)21/h6-11,13,21H,2-5,26H2,1H3
InChIKey
FPSWYVJPIUCWIJ-UHFFFAOYSA-N
Compound name
2-amino-1-(5-bromopyridin-2-yl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.08987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09715 201.9
[M+Na]+ 471.07909 213.7
[M-H]- 447.08259 207.2
[M+NH4]+ 466.12369 210.9
[M+K]+ 487.05303 197.0
[M+H-H2O]+ 431.08713 190.8
[M+HCOO]- 493.08807 214.2
[M+CH3COO]- 507.10372 209.6
[M+Na-2H]- 469.06454 201.9
[M]+ 448.08932 210.0
[M]- 448.09042 210.0
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.