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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	348.024476	161.7
[M+Na]+	370.006418	180.0
[M-H]-	346.009924	162.5
[M+NH4]+	365.051023	172.4
[M+K]+	385.980358	169.5
[M+H-H2O]+	330.014460	152.7
[M+HCOO]-	392.015401	164.9
[M+CH3COO]-	406.031051	207.4
[M+Na-2H]-	367.991866	168.1
[M]+	347.01665142	158.2
[M]-	347.01774858	158.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.