CID 478284

4-(2-cyclopropylethynyl)-6-methoxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

Structural Information

Molecular Formula
C15H13F3N2O2
SMILES
COC1=CC2=C(C=C1)NC(=O)NC2(C#CC3CC3)C(F)(F)F
InChI
InChI=1S/C15H13F3N2O2/c1-22-10-4-5-12-11(8-10)14(15(16,17)18,20-13(21)19-12)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3,(H2,19,20,21)
InChIKey
UDIYUNKVAZQKOQ-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-methoxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

310.09293 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10021 166.2
[M+Na]+ 333.08215 181.9
[M-H]- 309.08565 165.1
[M+NH4]+ 328.12675 175.7
[M+K]+ 349.05609 170.5
[M+H-H2O]+ 293.09019 153.9
[M+HCOO]- 355.09113 173.6
[M+CH3COO]- 369.10678 206.3
[M+Na-2H]- 331.06760 170.3
[M]+ 310.09238 158.5
[M]- 310.09348 158.5
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