CID 91673

Etaconazole

Structural Information

Molecular Formula
C14H15Cl2N3O2
SMILES
CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
InChIKey
DWRKFAJEBUWTQM-UHFFFAOYSA-N
Compound name
1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

20710
Patents

327.05414 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06142 171.7
[M+Na]+ 350.04336 181.7
[M-H]- 326.04686 178.0
[M+NH4]+ 345.08796 185.4
[M+K]+ 366.01730 178.2
[M+H-H2O]+ 310.05140 162.8
[M+HCOO]- 372.05234 180.3
[M+CH3COO]- 386.06799 182.7
[M+Na-2H]- 348.02881 172.4
[M]+ 327.05359 176.3
[M]- 327.05469 176.3
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

No patent data available for this compound.