CID 169502009

7-hydroxyefavirenz-sulfate

Structural Information

Molecular Formula
C14H9ClF3NO6S
SMILES
C1CC1C#C[C@]2(C3=CC(=C(C=C3NC(=O)O2)OS(=O)(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO6S/c15-9-5-8-10(6-11(9)25-26(21,22)23)19-12(20)24-13(8,14(16,17)18)4-3-7-1-2-7/h5-7H,1-2H2,(H,19,20)(H,21,22,23)/t13-/m0/s1
InChIKey
NNCGYTHZYLKEEF-ZDUSSCGKSA-N
Compound name
[(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

410.97913 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.98641 175.7
[M+Na]+ 433.96835 192.4
[M-H]- 409.97185 177.3
[M+NH4]+ 429.01295 183.0
[M+K]+ 449.94229 183.6
[M+H-H2O]+ 393.97639 166.2
[M+HCOO]- 455.97733 175.1
[M+CH3COO]- 469.99298 215.8
[M+Na-2H]- 431.95380 180.9
[M]+ 410.97858 175.9
[M]- 410.97968 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.