CID 40621976

7-hydroxyefavirenz

Structural Information

Molecular Formula
C14H9ClF3NO3
SMILES
C1CC1C#C[C@]2(C3=CC(=C(C=C3NC(=O)O2)O)Cl)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1
InChIKey
GZMDZAYFVCXHFM-ZDUSSCGKSA-N
Compound name
(4S)-6-chloro-4-(2-cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

331.0223 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.02958 172.5
[M+Na]+ 354.01152 182.7
[M+NH4]+ 349.05612 175.5
[M+K]+ 369.98546 174.7
[M-H]- 330.01502 168.6
[M+Na-2H]- 351.99697 174.3
[M]+ 331.02175 173.1
[M]- 331.02285 173.1
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.