CID 487643

8-hydroxyefavirenz

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

19
References

17
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

patents stripe