CID 3007553

107658-67-3

Structural Information

Molecular Formula
C14H15Cl2N3O2
SMILES
CC(C)C(=O)C(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C14H15Cl2N3O2/c1-9(2)13(20)14(21,6-19-8-17-7-18-19)11-4-3-10(15)5-12(11)16/h3-5,7-9,21H,6H2,1-2H3
InChIKey
FJEFNLXJBYDWTB-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-2-hydroxy-4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.05414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06142 170.8
[M+Na]+ 350.04336 179.5
[M-H]- 326.04686 172.1
[M+NH4]+ 345.08796 183.1
[M+K]+ 366.01730 173.7
[M+H-H2O]+ 310.05140 162.9
[M+HCOO]- 372.05234 177.6
[M+CH3COO]- 386.06799 203.1
[M+Na-2H]- 348.02881 171.8
[M]+ 327.05359 174.4
[M]- 327.05469 174.4
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

No patent data available for this compound.