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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.106246	167.4
[M+Na]+	345.088188	177.3
[M-H]-	321.091694	166.6
[M+NH4]+	340.132793	175.1
[M+K]+	361.062128	166.8
[M+H-H2O]+	305.096230	159.7
[M+HCOO]-	367.097171	182.2
[M+CH3COO]-	381.112821	193.0
[M+Na-2H]-	343.073636	173.7
[M]+	322.09842142	164.5
[M]-	322.09951858	164.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.