CID 3062625

98532-67-3

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂N₃O₃

SMILES

C1COC(O1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl

InChI

InChI=1S/C14H11Cl2N3O3/c15-10-3-9-4-12(22-13(9)11(16)5-10)14(20-1-2-21-14)6-19-8-17-7-18-19/h3-5,7-8H,1-2,6H2

InChIKey

DSBJCXOOXAUGCZ-UHFFFAOYSA-N

Compound name

1-[[2-(5,7-dichloro-1-benzofuran-2-yl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 339.01776 Da
Monoisotopic Mass: 2.6
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]+	340.025036	171.9
[M+Na]+	362.006978	184.1
[M-H]-	338.010484	180.8
[M+NH4]+	357.051583	186.6
[M+K]+	377.980918	182.0
[M+H-H2O]+	322.015020	164.7
[M+HCOO]-	384.015961	181.7
[M+CH3COO]-	398.031611	184.1
[M+Na-2H]-	359.992426	173.0
[M]+	339.01721142	179.8
[M]-	339.01830858	179.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe