CID 478292

Bdbm2894

Structural Information

Molecular Formula
C14H12F4N2O
SMILES
CC(C)C#CC1(C2=C(C=CC(=C2)F)NC(=O)N1)C(F)(F)F
InChI
InChI=1S/C14H12F4N2O/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(21)20-13/h3-4,7-8H,1-2H3,(H2,19,20,21)
InChIKey
NGWVYSWPARAEKU-UHFFFAOYSA-N
Compound name
6-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.08856 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09584 163.8
[M+Na]+ 323.07778 174.3
[M-H]- 299.08128 156.5
[M+NH4]+ 318.12238 176.2
[M+K]+ 339.05172 166.0
[M+H-H2O]+ 283.08582 148.6
[M+HCOO]- 345.08676 167.3
[M+CH3COO]- 359.10241 204.0
[M+Na-2H]- 321.06323 164.9
[M]+ 300.08801 149.5
[M]- 300.08911 149.5
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

No patent data available for this compound.