CID 478291

6-fluoro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

Structural Information

Molecular Formula
C17H10F4N2O
SMILES
C1=CC=C(C=C1)C#CC2(C3=C(C=CC(=C3)F)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C17H10F4N2O/c18-12-6-7-14-13(10-12)16(17(19,20)21,23-15(24)22-14)9-8-11-4-2-1-3-5-11/h1-7,10H,(H2,22,23,24)
InChIKey
DGRMBTSDAIVKBO-UHFFFAOYSA-N
Compound name
6-fluoro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

334.07294 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08022 176.3
[M+Na]+ 357.06216 187.5
[M-H]- 333.06566 171.2
[M+NH4]+ 352.10676 186.9
[M+K]+ 373.03610 176.2
[M+H-H2O]+ 317.07020 159.0
[M+HCOO]- 379.07114 180.8
[M+CH3COO]- 393.08679 182.4
[M+Na-2H]- 355.04761 178.5
[M]+ 334.07239 161.2
[M]- 334.07349 161.2
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