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
8
Annotation Hits

12774
References

89895
Patents

306.10406 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11134 163.8
[M+Na]+ 329.09328 175.0
[M+NH4]+ 324.13788 167.2
[M+K]+ 345.06722 174.4
[M-H]- 305.09678 161.5
[M+Na-2H]- 327.07873 171.1
[M]+ 306.10351 164.3
[M]- 306.10461 164.3
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