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 202.2
[M+Na]+ 471.07909 207.9
[M+NH4]+ 466.12369 203.3
[M+K]+ 487.05303 201.7
[M-H]- 447.08259 200.1
[M+Na-2H]- 469.06454 203.3
[M]+ 448.08932 200.8
[M]- 448.09042 200.8
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.