CID 39385

Triadimefon

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChIKey
WURBVZBTWMNKQT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

347
References

57530
Patents

293.0931 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 165.2
[M+Na]+ 316.08232 177.6
[M+NH4]+ 311.12692 171.4
[M+K]+ 332.05626 174.3
[M-H]- 292.08582 165.7
[M+Na-2H]- 314.06777 171.9
[M]+ 293.09255 167.3
[M]- 293.09365 167.3
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