CID 3007583

107658-98-0

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
CC(C)C(CN1C=NC=N1)(C(=O)C2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C14H16ClN3O2/c1-10(2)14(20,7-18-9-16-8-17-18)13(19)11-3-5-12(15)6-4-11/h3-6,8-10,20H,7H2,1-2H3
InChIKey
LXVJUXZVUZFAFR-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.0931 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 166.0
[M+Na]+ 316.08232 173.6
[M-H]- 292.08582 167.6
[M+NH4]+ 311.12692 179.0
[M+K]+ 332.05626 168.9
[M+H-H2O]+ 276.09036 157.6
[M+HCOO]- 338.09130 178.0
[M+CH3COO]- 352.10695 197.6
[M+Na-2H]- 314.06777 168.5
[M]+ 293.09255 168.3
[M]- 293.09365 168.3
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.