CID 448890

5-fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2h)-yl)butyl]quinazoline-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C23H24FN3O2
SMILES
C1CN(CC=C1C2=CC=CC=C2)CCCCN3C4=C(C(=CC=C4)F)C(=O)NC3=O
InChI
InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)
InChIKey
PNPFDRCIGCUCMN-UHFFFAOYSA-N
Compound name
5-fluoro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

393.18524 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.19252 197.8
[M+Na]+ 416.17446 205.3
[M-H]- 392.17796 201.0
[M+NH4]+ 411.21906 204.6
[M+K]+ 432.14840 196.2
[M+H-H2O]+ 376.18250 184.2
[M+HCOO]- 438.18344 210.8
[M+CH3COO]- 452.19909 204.9
[M+Na-2H]- 414.15991 199.4
[M]+ 393.18469 194.7
[M]- 393.18579 194.7
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

patents stripe