CID 66486746

2055088-27-0

Structural Information

Molecular Formula

C₁₃H₁₈N₄O₃

SMILES

COC1=CC(=CC(=C1OC)OC)C2=NNC(=N2)CCN

InChI

InChI=1S/C13H18N4O3/c1-18-9-6-8(7-10(19-2)12(9)20-3)13-15-11(4-5-14)16-17-13/h6-7H,4-5,14H2,1-3H3,(H,15,16,17)

InChIKey

VGZIRWBWINHTEX-UHFFFAOYSA-N

Compound name

2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 278.13788 Da
Monoisotopic Mass: 0.9
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]+	279.145156	163.5
[M+Na]+	301.127098	172.4
[M-H]-	277.130604	165.4
[M+NH4]+	296.171703	176.5
[M+K]+	317.101038	168.8
[M+H-H2O]+	261.135140	154.3
[M+HCOO]-	323.136081	184.5
[M+CH3COO]-	337.151731	199.9
[M+Na-2H]-	299.112546	165.7
[M]+	278.13733142	166.7
[M]-	278.13842858	166.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.