CID 4292770

476483-56-4

Structural Information

Molecular Formula
C23H17BrF3N3O
SMILES
C1CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1
InChI
InChI=1S/C23H17BrF3N3O/c24-15-9-7-13(8-10-15)20-17(12-28)22(29)30(18-5-2-6-19(31)21(18)20)16-4-1-3-14(11-16)23(25,26)27/h1,3-4,7-11,20H,2,5-6,29H2
InChIKey
NDKSLAKAAIAEBE-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.05072 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.05800 211.2
[M+Na]+ 510.03994 214.7
[M+NH4]+ 505.08454 210.7
[M+K]+ 526.01388 208.7
[M-H]- 486.04344 205.1
[M+Na-2H]- 508.02539 210.1
[M]+ 487.05017 208.4
[M]- 487.05127 208.4
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.