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]+ 348.024476 160.8
[M+Na]+ 370.006418 178.8
[M-H]- 346.009924 161.4
[M+NH4]+ 365.051023 169.9
[M+K]+ 385.980358 168.0
[M+H-H2O]+ 330.014460 151.0
[M+HCOO]- 392.015401 164.1
[M+CH3COO]- 406.031051 208.8
[M+Na-2H]- 367.991866 165.5
[M]+ 347.01665142 157.0
[M]- 347.01774858 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.