CID 3007570

107658-83-3

Structural Information

Molecular Formula

C₁₃H₁₃Cl₂N₃O₂

SMILES

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

InChI

InChI=1S/C13H13Cl2N3O2/c1-2-12(19)13(20,6-18-8-16-7-17-18)10-4-3-9(14)5-11(10)15/h3-5,7-8,20H,2,6H2,1H3

InChIKey

QMWKGNRPEVOGJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 313.03848 Da
Monoisotopic Mass: 2.3
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]+	314.04576	167.6
[M+Na]+	336.02770	177.0
[M-H]-	312.03120	168.8
[M+NH4]+	331.07230	180.5
[M+K]+	352.00164	170.9
[M+H-H2O]+	296.03574	159.5
[M+HCOO]-	358.03668	175.6
[M+CH3COO]-	372.05233	199.3
[M+Na-2H]-	334.01315	170.1
[M]+	313.03793	171.3
[M]-	313.03903	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe