CID 3416524

2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C25H23BrFN3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=C(C=C(C=C3)Br)F)N)C#N)C4=CC=C(C=C4)SC)C(=O)C1)C
InChI
InChI=1S/C25H23BrFN3OS/c1-25(2)11-20-23(21(31)12-25)22(14-4-7-16(32-3)8-5-14)17(13-28)24(29)30(20)19-9-6-15(26)10-18(19)27/h4-10,22H,11-12,29H2,1-3H3
InChIKey
DINKEGHETBKYST-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.0729 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.080176 209.7
[M+Na]+ 534.062118 224.1
[M-H]- 510.065624 216.4
[M+NH4]+ 529.106723 221.0
[M+K]+ 550.036058 206.7
[M+H-H2O]+ 494.070160 200.1
[M+HCOO]- 556.071101 217.9
[M+CH3COO]- 570.086751 217.9
[M+Na-2H]- 532.047566 207.8
[M]+ 511.07235142 220.9
[M]- 511.07344858 220.9
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.