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

11
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 180.0
[M+Na]+ 388.09917 188.6
[M-H]- 364.10267 178.2
[M+NH4]+ 383.14377 185.4
[M+K]+ 404.07311 176.9
[M+H-H2O]+ 348.10721 171.2
[M+HCOO]- 410.10815 190.9
[M+CH3COO]- 424.12380 203.2
[M+Na-2H]- 386.08462 184.3
[M]+ 365.10940 174.3
[M]- 365.11050 174.3
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.