CID 475393

Efavirenz deriv. 4j

Structural Information

Molecular Formula
C14H7F6NO2
SMILES
C1CC1C#CC2(C3=CC(=C(C(=C3NC(=O)O2)F)F)F)C(F)(F)F
InChI
InChI=1S/C14H7F6NO2/c15-8-5-7-11(10(17)9(8)16)21-12(22)23-13(7,14(18,19)20)4-3-6-1-2-6/h5-6H,1-2H2,(H,21,22)
InChIKey
QJSSEYHUTFNBAS-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6,7,8-trifluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.0381 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.04538 155.0
[M+Na]+ 358.02732 173.1
[M-H]- 334.03082 154.2
[M+NH4]+ 353.07192 164.6
[M+K]+ 374.00126 163.0
[M+H-H2O]+ 318.03536 141.0
[M+HCOO]- 380.03630 161.7
[M+CH3COO]- 394.05195 212.9
[M+Na-2H]- 356.01277 158.8
[M]+ 335.03755 146.4
[M]- 335.03865 146.4
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.