CID 475400

Efavirenz deriv. 4q

Structural Information

Molecular Formula
C18H12F3NO2
SMILES
C1CC1C#CC2(C3=CC4=CC=CC=C4C=C3NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C18H12F3NO2/c19-18(20,21)17(8-7-11-5-6-11)14-9-12-3-1-2-4-13(12)10-15(14)22-16(23)24-17/h1-4,9-11H,5-6H2,(H,22,23)
InChIKey
YLBUZRTZIIBPCU-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-benzo[g][3,1]benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.082 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08928 171.2
[M+Na]+ 354.07122 188.4
[M-H]- 330.07472 173.6
[M+NH4]+ 349.11582 181.4
[M+K]+ 370.04516 176.5
[M+H-H2O]+ 314.07926 158.2
[M+HCOO]- 376.08020 179.0
[M+CH3COO]- 390.09585 180.5
[M+Na-2H]- 352.05667 177.2
[M]+ 331.08145 165.0
[M]- 331.08255 165.0
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

No patent data available for this compound.