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
3
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 158.5
[M+Na]+ 354.01152 176.4
[M-H]- 330.01502 159.9
[M+NH4]+ 349.05612 168.6
[M+K]+ 369.98546 165.6
[M+H-H2O]+ 314.01956 148.0
[M+HCOO]- 376.02050 163.0
[M+CH3COO]- 390.03615 207.6
[M+Na-2H]- 351.99697 163.9
[M]+ 331.02175 154.5
[M]- 331.02285 154.5
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.