CID 3365

Fluconazole

Structural Information

Molecular Formula

C₁₃H₁₂F₂N₆O

SMILES

C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O

InChI

InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

InChIKey

RFHAOTPXVQNOHP-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 12803
References: 92158
Patents: 306.10406 Da
Monoisotopic Mass: 0.4
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]+	307.11134	164.8
[M+Na]+	329.09328	175.5
[M-H]-	305.09678	164.7
[M+NH4]+	324.13788	174.2
[M+K]+	345.06722	169.7
[M+H-H2O]+	289.10132	152.3
[M+HCOO]-	351.10226	180.5
[M+CH3COO]-	365.11791	174.7
[M+Na-2H]-	327.07873	168.5
[M]+	306.10351	164.8
[M]-	306.10461	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe