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

0
Patents

346.09293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10021 178.9
[M+Na]+ 369.08215 189.5
[M-H]- 345.08565 180.5
[M+NH4]+ 364.12675 190.4
[M+K]+ 385.05609 183.0
[M+H-H2O]+ 329.09019 166.8
[M+HCOO]- 391.09113 193.6
[M+CH3COO]- 405.10678 212.9
[M+Na-2H]- 367.06760 182.7
[M]+ 346.09238 177.5
[M]- 346.09348 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