CID 5057499

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

Structural Information

Molecular Formula
C23H21BrN4O
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CN=CC=C4)C(=O)C1)C
InChI
InChI=1S/C23H21BrN4O/c1-23(2)10-18-21(19(29)11-23)20(14-4-3-9-27-13-14)17(12-25)22(26)28(18)16-7-5-15(24)6-8-16/h3-9,13,20H,10-11,26H2,1-2H3
InChIKey
FTYGFIQDIDSOSS-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.08987 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09715 199.9
[M+Na]+ 471.07909 205.7
[M+NH4]+ 466.12369 202.2
[M+K]+ 487.05303 198.5
[M-H]- 447.08259 197.8
[M+Na-2H]- 469.06454 202.4
[M]+ 448.08932 198.7
[M]- 448.09042 198.7
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.