CID 4547469

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

Structural Information

Molecular Formula
C25H24FN3O4
SMILES
COC1=CC(=CC(=C1OC)OC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)F)N)C#N
InChI
InChI=1S/C25H24FN3O4/c1-31-20-11-14(12-21(32-2)24(20)33-3)22-17(13-27)25(28)29(16-9-7-15(26)8-10-16)18-5-4-6-19(30)23(18)22/h7-12,22H,4-6,28H2,1-3H3
InChIKey
NAQFADJJAXFNCK-UHFFFAOYSA-N
Compound name
2-amino-1-(4-fluorophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.17508 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.18236 210.4
[M+Na]+ 472.16430 220.6
[M-H]- 448.16780 215.5
[M+NH4]+ 467.20890 217.3
[M+K]+ 488.13824 212.6
[M+H-H2O]+ 432.17234 192.6
[M+HCOO]- 494.17328 222.7
[M+CH3COO]- 508.18893 245.5
[M+Na-2H]- 470.14975 207.2
[M]+ 449.17453 205.4
[M]- 449.17563 205.4
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.