CID 3007585

107659-02-9

Structural Information

Molecular Formula
C15H17Cl2N3O2
SMILES
CCCCC(CN1C=NC=N1)(C(=O)C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C15H17Cl2N3O2/c1-2-3-6-15(22,8-20-10-18-9-19-20)14(21)12-5-4-11(16)7-13(12)17/h4-5,7,9-10,22H,2-3,6,8H2,1H3
InChIKey
AZGGEGRDXRPKEK-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-2-hydroxy-2-(1,2,4-triazol-1-ylmethyl)hexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0698 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07708 176.6
[M+Na]+ 364.05902 185.0
[M-H]- 340.06252 177.4
[M+NH4]+ 359.10362 188.3
[M+K]+ 380.03296 178.5
[M+H-H2O]+ 324.06706 168.0
[M+HCOO]- 386.06800 183.9
[M+CH3COO]- 400.08365 205.1
[M+Na-2H]- 362.04447 178.0
[M]+ 341.06925 180.9
[M]- 341.07035 180.9
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.