CID 478286

Bdbm2883

Structural Information

Molecular Formula
C16H9F4N3O
SMILES
C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3)F)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C16H9F4N3O/c17-10-4-5-13-12(9-10)15(16(18,19)20,23-14(24)22-13)7-6-11-3-1-2-8-21-11/h1-5,8-9H,(H2,22,23,24)
InChIKey
LETWGSIXDKIECS-UHFFFAOYSA-N
Compound name
6-fluoro-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

335.06818 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07546 174.7
[M+Na]+ 358.05740 185.8
[M-H]- 334.06090 168.1
[M+NH4]+ 353.10200 183.8
[M+K]+ 374.03134 175.0
[M+H-H2O]+ 318.06544 156.5
[M+HCOO]- 380.06638 178.0
[M+CH3COO]- 394.08203 180.3
[M+Na-2H]- 356.04285 177.4
[M]+ 335.06763 159.6
[M]- 335.06873 159.6
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