CID 3062579

98518-95-7

Structural Information

Molecular Formula

C₁₅H₁₅N₃O₃

SMILES

C1COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C15H15N3O3/c1-2-5-13-12(4-1)8-14(21-13)15(19-6-3-7-20-15)9-18-11-16-10-17-18/h1-2,4-5,8,10-11H,3,6-7,9H2

InChIKey

QONLNYKQICMQRS-UHFFFAOYSA-N

Compound name

1-[[2-(1-benzofuran-2-yl)-1,3-dioxan-2-yl]methyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 285.11133 Da
Monoisotopic Mass: 1.7
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]+	286.118606	159.5
[M+Na]+	308.100548	168.3
[M-H]-	284.104054	168.2
[M+NH4]+	303.145153	172.8
[M+K]+	324.074488	168.2
[M+H-H2O]+	268.108590	150.7
[M+HCOO]-	330.109531	177.1
[M+CH3COO]-	344.125181	171.7
[M+Na-2H]-	306.085996	165.3
[M]+	285.11078142	162.0
[M]-	285.11187858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe