CID 452261

Genaconazole

Structural Information

Molecular Formula
C13H15F2N3O3S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)S(=O)(=O)C
InChI
InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3/t9-,13-/m1/s1
InChIKey
HFGZFHCWKKQGIS-NOZJJQNGSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

65
References

259
Patents

331.08023 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08751 172.1
[M+Na]+ 354.06945 181.4
[M-H]- 330.07295 172.0
[M+NH4]+ 349.11405 183.7
[M+K]+ 370.04339 176.9
[M+H-H2O]+ 314.07749 163.1
[M+HCOO]- 376.07843 181.9
[M+CH3COO]- 390.09408 202.1
[M+Na-2H]- 352.05490 173.1
[M]+ 331.07968 173.4
[M]- 331.08078 173.4
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