CID 154789972

Fluconazole n-oxide

Structural Information

Molecular Formula
C13H12F2N6O2
SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=[N+](C=N3)[O-])O
InChI
InChI=1S/C13H12F2N6O2/c14-10-1-2-11(12(15)3-10)13(22,4-19-7-16-6-17-19)5-20-9-21(23)8-18-20/h1-3,6-9,22H,4-5H2
InChIKey
QEEPILPFZHXTDA-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-(4-oxido-1,2,4-triazol-4-ium-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

322.09897 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10625 167.4
[M+Na]+ 345.08819 177.3
[M-H]- 321.09169 166.6
[M+NH4]+ 340.13279 175.1
[M+K]+ 361.06213 166.8
[M+H-H2O]+ 305.09623 159.7
[M+HCOO]- 367.09717 182.2
[M+CH3COO]- 381.11282 193.0
[M+Na-2H]- 343.07364 173.7
[M]+ 322.09842 164.5
[M]- 322.09952 164.5
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

No patent data available for this compound.