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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.