CID 475469

Chembl320078

Structural Information

Molecular Formula
C14H9F4NO2
SMILES
C1CC1C#CC2(C3=C(C=CC=C3F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H9F4NO2/c15-9-2-1-3-10-11(9)13(14(16,17)18,21-12(20)19-10)7-6-8-4-5-8/h1-3,8H,4-5H2,(H,19,20)
InChIKey
PQKFTGAJMHDMRH-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.05695 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06423 154.9
[M+Na]+ 322.04617 171.9
[M-H]- 298.04967 156.1
[M+NH4]+ 317.09077 165.6
[M+K]+ 338.02011 162.3
[M+H-H2O]+ 282.05421 142.1
[M+HCOO]- 344.05515 163.5
[M+CH3COO]- 358.07080 205.9
[M+Na-2H]- 320.03162 160.6
[M]+ 299.05640 147.8
[M]- 299.05750 147.8
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.