CID 11697697

Mk-0249

Structural Information

Molecular Formula
C23H24F3N3O2
SMILES
CC1=NC2=CC=CC(=C2C(=O)N1C3=CC=C(C=C3)OCCCN4CCCC4)C(F)(F)F
InChI
InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
InChIKey
DDDZBLNULGDPGA-UHFFFAOYSA-N
Compound name
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

303
Patents

431.18207 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.18935 204.4
[M+Na]+ 454.17129 215.0
[M+NH4]+ 449.21589 208.3
[M+K]+ 470.14523 209.4
[M-H]- 430.17479 203.7
[M+Na-2H]- 452.15674 208.5
[M]+ 431.18152 205.5
[M]- 431.18262 205.5
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