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]+ 418.192516 206.1
[M+Na]+ 440.174458 217.5
[M-H]- 416.177964 211.5
[M+NH4]+ 435.219063 216.2
[M+K]+ 456.148398 207.3
[M+H-H2O]+ 400.182500 188.8
[M+HCOO]- 462.183441 218.4
[M+CH3COO]- 476.199091 213.0
[M+Na-2H]- 438.159906 204.3
[M]+ 417.18469142 198.7
[M]- 417.18578858 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.