CID 477001

214287-73-7

Structural Information

Molecular Formula
C16H8F5N3O
SMILES
C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C16H8F5N3O/c17-10-4-5-11-12(13(10)18)15(16(19,20)21,24-14(25)23-11)7-6-9-3-1-2-8-22-9/h1-5,8H,(H2,23,24,25)
InChIKey
NYHCSOVKRIJXDS-UHFFFAOYSA-N
Compound name
5,6-difluoro-4-(2-pyridin-2-ylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

353.05875 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.06603 176.0
[M+Na]+ 376.04797 187.8
[M-H]- 352.05147 168.5
[M+NH4]+ 371.09257 184.5
[M+K]+ 392.02191 176.8
[M+H-H2O]+ 336.05601 157.1
[M+HCOO]- 398.05695 178.4
[M+CH3COO]- 412.07260 181.3
[M+Na-2H]- 374.03342 177.6
[M]+ 353.05820 160.2
[M]- 353.05930 160.2
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