CID 475385

Efavirenz deriv. 4b

Structural Information

Molecular Formula
C14H9F4NO2
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)F)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H9F4NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)
InChIKey
BDTAIFJUAFYYLP-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
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

patents stripe