CID 71616

Voriconazole

Structural Information

Molecular Formula
C16H14F3N5O
SMILES
C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
InChIKey
BCEHBSKCWLPMDN-MGPLVRAMSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

6162
References

31545
Patents

349.11505 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12233 178.7
[M+Na]+ 372.10427 188.1
[M-H]- 348.10777 177.7
[M+NH4]+ 367.14887 185.7
[M+K]+ 388.07821 181.1
[M+H-H2O]+ 332.11231 165.1
[M+HCOO]- 394.11325 190.4
[M+CH3COO]- 408.12890 209.9
[M+Na-2H]- 370.08972 180.6
[M]+ 349.11450 175.7
[M]- 349.11560 175.7
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.