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
8
Annotation Hits

4870
References

49300
Patents

315.0274 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.034676 156.2
[M+Na]+ 338.016618 173.9
[M-H]- 314.020124 158.4
[M+NH4]+ 333.061223 167.2
[M+K]+ 353.990558 163.2
[M+H-H2O]+ 298.024660 144.9
[M+HCOO]- 360.025601 161.9
[M+CH3COO]- 374.041251 166.6
[M+Na-2H]- 336.002066 162.2
[M]+ 315.02685142 152.0
[M]- 315.02794858 152.0
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

patents stripe