CID 16725849

8,14-dihydroxyefavirenz

Structural Information

Molecular Formula
C14H9ClF3NO4
SMILES
C1CC1(C#C[C@]2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F)O
InChI
InChI=1S/C14H9ClF3NO4/c15-7-5-8-10(9(20)6-7)19-11(21)23-13(8,14(16,17)18)4-3-12(22)1-2-12/h5-6,20,22H,1-2H2,(H,19,21)/t13-/m0/s1
InChIKey
WILFXLMJFSKQRP-ZDUSSCGKSA-N
Compound name
(4S)-6-chloro-8-hydroxy-4-[2-(1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

0
Patents

347.0172 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.02448 161.7
[M+Na]+ 370.00642 180.0
[M-H]- 346.00992 162.5
[M+NH4]+ 365.05102 172.4
[M+K]+ 385.98036 169.5
[M+H-H2O]+ 330.01446 152.7
[M+HCOO]- 392.01540 164.9
[M+CH3COO]- 406.03105 207.4
[M+Na-2H]- 367.99187 168.1
[M]+ 347.01665 158.2
[M]- 347.01775 158.2
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.