CID 63836

4(3h)-quinazolinone, 3-(4-methylphenyl)-2-(3,3,3-trifluoro-2-oxopropyl)-

Structural Information

Molecular Formula
C18H13F3N2O2
SMILES
CC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C18H13F3N2O2/c1-11-6-8-12(9-7-11)23-16(10-15(24)18(19,20)21)22-14-5-3-2-4-13(14)17(23)25/h2-9H,10H2,1H3
InChIKey
LXUDQXDWTCJOSZ-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-2-(3,3,3-trifluoro-2-oxopropyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.09293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.100206 178.9
[M+Na]+ 369.082148 189.5
[M-H]- 345.085654 180.5
[M+NH4]+ 364.126753 190.4
[M+K]+ 385.056088 183.0
[M+H-H2O]+ 329.090190 166.8
[M+HCOO]- 391.091131 193.6
[M+CH3COO]- 405.106781 212.9
[M+Na-2H]- 367.067596 182.7
[M]+ 346.09238142 177.5
[M]- 346.09347858 177.5
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

patents stripe