CID 139594122

Rpa 401527

Structural Information

Molecular Formula

C₁₃H₉Cl₂N₃O₂

SMILES

C1=CC(=C(C=C1Cl)Cl)C2(C=CC(=O)O2)CN3C=NC=N3

InChI

InChI=1S/C13H9Cl2N3O2/c14-9-1-2-10(11(15)5-9)13(4-3-12(19)20-13)6-18-8-16-7-17-18/h1-5,7-8H,6H2

InChIKey

ABTUGWJJELVAJE-UHFFFAOYSA-N

Compound name

5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)furan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 309.00717 Da
Monoisotopic Mass: 2.7
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]+	310.014446	164.5
[M+Na]+	331.996388	176.2
[M-H]-	307.999894	171.0
[M+NH4]+	327.040993	180.3
[M+K]+	347.970328	171.2
[M+H-H2O]+	292.004430	155.7
[M+HCOO]-	354.005371	176.2
[M+CH3COO]-	368.021021	176.6
[M+Na-2H]-	329.981836	166.5
[M]+	309.00662142	169.1
[M]-	309.00771858	169.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.