CID 3007575

107658-88-8

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
CCCC(=O)C(CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C14H16ClN3O2/c1-2-3-13(19)14(20,8-18-10-16-9-17-18)11-4-6-12(15)7-5-11/h4-7,9-10,20H,2-3,8H2,1H3
InChIKey
WITDAZBALNLNNJ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-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

293.0931 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 166.9
[M+Na]+ 316.08232 174.7
[M-H]- 292.08582 168.2
[M+NH4]+ 311.12692 179.8
[M+K]+ 332.05626 169.4
[M+H-H2O]+ 276.09036 158.2
[M+HCOO]- 338.09130 179.7
[M+CH3COO]- 352.10695 196.7
[M+Na-2H]- 314.06777 170.2
[M]+ 293.09255 169.6
[M]- 293.09365 169.6
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.