CID 11624578

4-defluoro-4-(1h-1,2,4-triazol-1-yl) fluconazole

Structural Information

Molecular Formula
C15H14FN9O
SMILES
C1=CC(=C(C=C1N2C=NC=N2)F)C(CN3C=NC=N3)(CN4C=NC=N4)O
InChI
InChI=1S/C15H14FN9O/c16-14-3-12(25-11-19-8-22-25)1-2-13(14)15(26,4-23-9-17-6-20-23)5-24-10-18-7-21-24/h1-3,6-11,26H,4-5H2
InChIKey
MMBHIHSCHXTGOX-UHFFFAOYSA-N
Compound name
2-[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

355.13052 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13780 174.8
[M+Na]+ 378.11974 185.1
[M-H]- 354.12324 176.8
[M+NH4]+ 373.16434 179.5
[M+K]+ 394.09368 179.1
[M+H-H2O]+ 338.12778 161.7
[M+HCOO]- 400.12872 188.6
[M+CH3COO]- 414.14437 183.3
[M+Na-2H]- 376.10519 176.3
[M]+ 355.12997 176.2
[M]- 355.13107 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe