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
9
Annotation Hits

348
References

60286
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 166.0
[M+Na]+ 316.08232 174.1
[M-H]- 292.08582 168.9
[M+NH4]+ 311.12692 179.8
[M+K]+ 332.05626 170.3
[M+H-H2O]+ 276.09036 157.3
[M+HCOO]- 338.09130 179.5
[M+CH3COO]- 352.10695 199.4
[M+Na-2H]- 314.06777 168.8
[M]+ 293.09255 170.0
[M]- 293.09365 170.0
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