CID 45367

Asymbescaline

Structural Information

Molecular Formula

C₁₃H₂₁NO₃

SMILES

CCOC1=CC(=CC(=C1OCC)OC)CCN

InChI

InChI=1S/C13H21NO3/c1-4-16-12-9-10(6-7-14)8-11(15-3)13(12)17-5-2/h8-9H,4-7,14H2,1-3H3

InChIKey

VFOAVFQWZYUFQZ-UHFFFAOYSA-N

Compound name

2-(3,4-diethoxy-5-methoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 127
Patents: 239.15215 Da
Monoisotopic Mass: 1.5
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]+	240.15943	155.3
[M+Na]+	262.14137	162.7
[M-H]-	238.14487	158.6
[M+NH4]+	257.18597	173.1
[M+K]+	278.11531	161.1
[M+H-H2O]+	222.14941	148.6
[M+HCOO]-	284.15035	179.6
[M+CH3COO]-	298.16600	197.2
[M+Na-2H]-	260.12682	158.5
[M]+	239.15160	160.4
[M]-	239.15270	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe