CID 3007554

107658-68-4

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O₂

SMILES

CC(C)C(=O)C(CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C14H16ClN3O2/c1-10(2)13(19)14(20,7-18-9-16-8-17-18)11-3-5-12(15)6-4-11/h3-6,8-10,20H,7H2,1-2H3

InChIKey

YOVWXHDIJVHRLM-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-2-hydroxy-4-methyl-1-(1,2,4-triazol-1-yl)pentan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 293.0931 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe