CID 64139

Efavirenz

Structural Information

Molecular Formula

C₁₄H₉ClF₃NO₂

SMILES

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

InChI

InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

InChIKey

XPOQHMRABVBWPR-ZDUSSCGKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 4867
References: 50581
Patents: 315.0274 Da
Monoisotopic Mass: 4.0
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]+	316.03468	156.2
[M+Na]+	338.01662	173.9
[M-H]-	314.02012	158.4
[M+NH4]+	333.06122	167.2
[M+K]+	353.99056	163.2
[M+H-H2O]+	298.02466	144.9
[M+HCOO]-	360.02560	161.9
[M+CH3COO]-	374.04125	166.6
[M+Na-2H]-	336.00207	162.2
[M]+	315.02685	152.0
[M]-	315.02795	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe