CID 3007571

107658-84-4

Structural Information

Molecular Formula
C14H15Cl2N3O2
SMILES
CCCC(=O)C(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C14H15Cl2N3O2/c1-2-3-13(20)14(21,7-19-9-17-8-18-19)11-5-4-10(15)6-12(11)16/h4-6,8-9,21H,2-3,7H2,1H3
InChIKey
GXPWOJXVEFQNGN-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)hexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.05414 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06142 172.1
[M+Na]+ 350.04336 181.0
[M-H]- 326.04686 173.1
[M+NH4]+ 345.08796 184.4
[M+K]+ 366.01730 174.7
[M+H-H2O]+ 310.05140 163.8
[M+HCOO]- 372.05234 179.7
[M+CH3COO]- 386.06799 202.2
[M+Na-2H]- 348.02881 174.0
[M]+ 327.05359 176.1
[M]- 327.05469 176.1
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.