CID 478294

Bdbm2897

Structural Information

Molecular Formula
C17H12F3N3O2
SMILES
COC1=CC2=C(C=C1)NC(=O)NC2(C#CC3=CC=CC=N3)C(F)(F)F
InChI
InChI=1S/C17H12F3N3O2/c1-25-12-5-6-14-13(10-12)16(17(18,19)20,23-15(24)22-14)8-7-11-4-2-3-9-21-11/h2-6,9-10H,1H3,(H2,22,23,24)
InChIKey
DXYHNTRQGDKLGB-UHFFFAOYSA-N
Compound name
6-methoxy-4-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

347.08817 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09545 179.9
[M+Na]+ 370.07739 190.4
[M-H]- 346.08089 174.4
[M+NH4]+ 365.12199 188.5
[M+K]+ 386.05133 180.4
[M+H-H2O]+ 330.08543 162.2
[M+HCOO]- 392.08637 184.0
[M+CH3COO]- 406.10202 185.4
[M+Na-2H]- 368.06284 182.7
[M]+ 347.08762 167.3
[M]- 347.08872 167.3
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