CID 10044355

Voriconazole n-oxide

Structural Information

Molecular Formula
C16H14F3N5O2
SMILES
C[C@@H](C1=NC=[N+](C=C1F)[O-])[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
InChIKey
KPLFPLUCFPRUHU-MGPLVRAMSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

365.10995 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11723 172.9
[M+Na]+ 388.09917 184.3
[M+NH4]+ 383.14377 175.6
[M+K]+ 404.07311 184.1
[M-H]- 364.10267 170.9
[M+Na-2H]- 386.08462 178.4
[M]+ 365.10940 173.5
[M]- 365.11050 173.5
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