CID 3007573

107658-86-6

Structural Information

Molecular Formula
C15H17Cl2N3O2
SMILES
CC(C)CC(=O)C(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C15H17Cl2N3O2/c1-10(2)5-14(21)15(22,7-20-9-18-8-19-20)12-4-3-11(16)6-13(12)17/h3-4,6,8-10,22H,5,7H2,1-2H3
InChIKey
GQKRRCPJBQZXKH-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-2-hydroxy-5-methyl-1-(1,2,4-triazol-1-yl)hexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0698 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07708 175.3
[M+Na]+ 364.05902 183.6
[M-H]- 340.06252 176.4
[M+NH4]+ 359.10362 187.1
[M+K]+ 380.03296 177.5
[M+H-H2O]+ 324.06706 167.2
[M+HCOO]- 386.06800 181.8
[M+CH3COO]- 400.08365 206.0
[M+Na-2H]- 362.04447 175.8
[M]+ 341.06925 179.3
[M]- 341.07035 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.