CID 484163

Efavirenz 3-desoxy

Structural Information

Molecular Formula
C15H11ClF3NO
SMILES
C1CC1C#CC2(CC(=O)NC3=C2C=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C15H11ClF3NO/c16-10-3-4-12-11(7-10)14(15(17,18)19,8-13(21)20-12)6-5-9-1-2-9/h3-4,7,9H,1-2,8H2,(H,20,21)
InChIKey
VZMTWEKKZZHRRG-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

313.04813 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05541 159.1
[M+Na]+ 336.03735 176.5
[M-H]- 312.04085 160.7
[M+NH4]+ 331.08195 171.4
[M+K]+ 352.01129 163.8
[M+H-H2O]+ 296.04539 148.2
[M+HCOO]- 358.04633 165.3
[M+CH3COO]- 372.06198 207.4
[M+Na-2H]- 334.02280 163.8
[M]+ 313.04758 153.3
[M]- 313.04868 153.3
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