CID 40621976

7-hydroxyefavirenz

Structural Information

Molecular Formula

C₁₄H₉ClF₃NO₃

SMILES

C1CC1C#C[C@]2(C3=CC(=C(C=C3NC(=O)O2)O)Cl)C(F)(F)F

InChI

InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1

InChIKey

GZMDZAYFVCXHFM-ZDUSSCGKSA-N

Compound name

(4S)-6-chloro-4-(2-cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 0
Patents: 331.0223 Da
Monoisotopic Mass: 3.7
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]+	332.029576	158.5
[M+Na]+	354.011518	176.4
[M-H]-	330.015024	159.9
[M+NH4]+	349.056123	168.6
[M+K]+	369.985458	165.6
[M+H-H2O]+	314.019560	148.0
[M+HCOO]-	376.020501	163.0
[M+CH3COO]-	390.036151	207.6
[M+Na-2H]-	351.996966	163.9
[M]+	331.02175142	154.5
[M]-	331.02284858	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.