CID 4359086

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

Structural Information

Molecular Formula
C25H24FN3O2
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)F)N)C#N)C4=CC=C(C=C4)OC)C(=O)C1)C
InChI
InChI=1S/C25H24FN3O2/c1-25(2)12-20-23(21(30)13-25)22(15-4-10-18(31-3)11-5-15)19(14-27)24(28)29(20)17-8-6-16(26)7-9-17/h4-11,22H,12-13,28H2,1-3H3
InChIKey
OMMORDGMCANSNM-UHFFFAOYSA-N
Compound name
2-amino-1-(4-fluorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.18524 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19252 206.1
[M+Na]+ 440.17446 217.5
[M-H]- 416.17796 211.5
[M+NH4]+ 435.21906 216.2
[M+K]+ 456.14840 207.3
[M+H-H2O]+ 400.18250 188.8
[M+HCOO]- 462.18344 218.4
[M+CH3COO]- 476.19909 213.0
[M+Na-2H]- 438.15991 204.3
[M]+ 417.18469 198.7
[M]- 417.18579 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.