CID 3005889

Sefavirenz

Structural Information

Molecular Formula
C14H9ClF3NOS
SMILES
C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=S)O2)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NOS/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,21)/t13-/m0/s1
InChIKey
NXPNKDIOEZCGGV-ZDUSSCGKSA-N
Compound name
(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

331.00455 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.01183 156.8
[M+Na]+ 353.99377 174.2
[M-H]- 329.99727 159.4
[M+NH4]+ 349.03837 168.0
[M+K]+ 369.96771 163.8
[M+H-H2O]+ 314.00181 146.2
[M+HCOO]- 376.00275 158.2
[M+CH3COO]- 390.01840 167.0
[M+Na-2H]- 351.97922 161.0
[M]+ 331.00400 153.5
[M]- 331.00510 153.5
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