CID 155543703

(s)-7,8-dihydroxy efavirenz

Structural Information

Molecular Formula
C14H9ClF3NO4
SMILES
C1CC1C#C[C@]2(C3=CC(=C(C(=C3NC(=O)O2)O)O)Cl)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO4/c15-8-5-7-9(11(21)10(8)20)19-12(22)23-13(7,14(16,17)18)4-3-6-1-2-6/h5-6,20-21H,1-2H2,(H,19,22)/t13-/m0/s1
InChIKey
QKGKQHJMJSQQBF-ZDUSSCGKSA-N
Compound name
(4S)-6-chloro-4-(2-cyclopropylethynyl)-7,8-dihydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

347.0172 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.02448 160.8
[M+Na]+ 370.00642 178.8
[M-H]- 346.00992 161.4
[M+NH4]+ 365.05102 169.9
[M+K]+ 385.98036 168.0
[M+H-H2O]+ 330.01446 151.0
[M+HCOO]- 392.01540 164.1
[M+CH3COO]- 406.03105 208.8
[M+Na-2H]- 367.99187 165.5
[M]+ 347.01665 157.0
[M]- 347.01775 157.0
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.