CID 477002

214287-75-9

Structural Information

Molecular Formula
C17H9F5N2O
SMILES
C1=CC=C(C=C1)C#CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C17H9F5N2O/c18-11-6-7-12-13(14(11)19)16(17(20,21)22,24-15(25)23-12)9-8-10-4-2-1-3-5-10/h1-7H,(H2,23,24,25)
InChIKey
AXPZCYNWMKYLLF-UHFFFAOYSA-N
Compound name
5,6-difluoro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

352.0635 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07078 177.5
[M+Na]+ 375.05272 189.4
[M-H]- 351.05622 171.5
[M+NH4]+ 370.09732 187.6
[M+K]+ 391.02666 178.0
[M+H-H2O]+ 335.06076 159.6
[M+HCOO]- 397.06170 181.0
[M+CH3COO]- 411.07735 183.3
[M+Na-2H]- 373.03817 178.6
[M]+ 352.06295 161.7
[M]- 352.06405 161.7
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