CID 4040084

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

Structural Information

Molecular Formula
C24H21BrFN3O
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC=C(C=C4)F)C(=O)C1)C
InChI
InChI=1S/C24H21BrFN3O/c1-24(2)11-19-22(20(30)12-24)21(14-3-7-16(26)8-4-14)18(13-27)23(28)29(19)17-9-5-15(25)6-10-17/h3-10,21H,11-12,28H2,1-2H3
InChIKey
DHSDIQVKFDJIBE-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.0852 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.09248 207.2
[M+Na]+ 488.07442 221.0
[M-H]- 464.07792 213.5
[M+NH4]+ 483.11902 219.0
[M+K]+ 504.04836 203.5
[M+H-H2O]+ 448.08246 196.5
[M+HCOO]- 510.08340 219.8
[M+CH3COO]- 524.09905 215.5
[M+Na-2H]- 486.05987 206.4
[M]+ 465.08465 215.3
[M]- 465.08575 215.3
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.