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

31930
Patents

349.11505 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.122326 178.7
[M+Na]+ 372.104268 188.1
[M-H]- 348.107774 177.7
[M+NH4]+ 367.148873 185.7
[M+K]+ 388.078208 181.1
[M+H-H2O]+ 332.112310 165.1
[M+HCOO]- 394.113251 190.4
[M+CH3COO]- 408.128901 209.9
[M+Na-2H]- 370.089716 180.6
[M]+ 349.11450142 175.7
[M]- 349.11559858 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

literature stripe

Patent stripe

patents stripe