CID 58387673

Schembl10446385

Structural Information

Molecular Formula
C18H16F3N3O
SMILES
CC(C)C1=NC2=C(C=CC(=C2)N)C(=O)N1C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H16F3N3O/c1-10(2)16-23-15-9-12(22)5-8-14(15)17(25)24(16)13-6-3-11(4-7-13)18(19,20)21/h3-10H,22H2,1-2H3
InChIKey
BRVXMMDZSNVASE-UHFFFAOYSA-N
Compound name
7-amino-2-propan-2-yl-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

347.12454 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13182 182.0
[M+Na]+ 370.11376 192.6
[M-H]- 346.11726 183.4
[M+NH4]+ 365.15836 193.4
[M+K]+ 386.08770 185.7
[M+H-H2O]+ 330.12180 170.1
[M+HCOO]- 392.12274 196.8
[M+CH3COO]- 406.13839 217.3
[M+Na-2H]- 368.09921 184.5
[M]+ 347.12399 178.7
[M]- 347.12509 178.7
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