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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.