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

18140
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 168.5
[M+Na]+ 350.04336 183.2
[M+NH4]+ 345.08796 177.4
[M+K]+ 366.01730 178.0
[M-H]- 326.04686 174.1
[M+Na-2H]- 348.02881 176.2
[M]+ 327.05359 172.9
[M]- 327.05469 172.9
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