CID 3050337

Brn 1668976

Structural Information

Molecular Formula

C₂₁H₃₁N₃O₅

SMILES

CNC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCCCC3)OC)OC=C2)OC

InChI

InChI=1S/C21H31N3O5/c1-22-21(25)23-16-17(26-2)15-9-13-28-18(15)20(27-3)19(16)29-14-12-24-10-7-5-4-6-8-11-24/h9,13H,4-8,10-12,14H2,1-3H3,(H2,22,23,25)

InChIKey

LLLSULFNTQYVIA-UHFFFAOYSA-N

Compound name

1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 405.22638 Da
Monoisotopic Mass: 3.0
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]+	406.233656	183.0
[M+Na]+	428.215598	186.4
[M-H]-	404.219104	185.9
[M+NH4]+	423.260203	187.7
[M+K]+	444.189538	186.6
[M+H-H2O]+	388.223640	177.6
[M+HCOO]-	450.224581	191.2
[M+CH3COO]-	464.240231	241.4
[M+Na-2H]-	426.201046	180.5
[M]+	405.22583142	184.3
[M]-	405.22692858	184.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.