CID 131769987

4-hydroxyvoriconazole

Structural Information

Molecular Formula
C16H14F3N5O2
SMILES
C[C@@H](C1=NC=NC=C1F)[C@@](C2=C(C=C(C=C2)F)F)(C(N3C=NC=N3)O)O
InChI
InChI=1S/C16H14F3N5O2/c1-9(14-13(19)5-20-6-22-14)16(26,15(25)24-8-21-7-23-24)11-3-2-10(17)4-12(11)18/h2-9,15,25-26H,1H3/t9-,15?,16+/m0/s1
InChIKey
ICGJRJXWKNVQMK-TXTOSPAFSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10995 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11723 180.4
[M+Na]+ 388.09917 188.7
[M-H]- 364.10267 178.3
[M+NH4]+ 383.14377 185.9
[M+K]+ 404.07311 182.3
[M+H-H2O]+ 348.10721 167.3
[M+HCOO]- 410.10815 189.9
[M+CH3COO]- 424.12380 210.6
[M+Na-2H]- 386.08462 181.2
[M]+ 365.10940 176.4
[M]- 365.11050 176.4
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.