CID 44719469

Allylescaline

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

COC1=CC(=CC(=C1OCC=C)OC)CCN

InChI

InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3

InChIKey

JNUAYHHGCXYBHX-UHFFFAOYSA-N

Compound name

2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 237.13649 Da
Monoisotopic Mass: 1.4
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]+	238.14377	153.8
[M+Na]+	260.12571	161.6
[M-H]-	236.12921	157.2
[M+NH4]+	255.17031	171.7
[M+K]+	276.09965	159.3
[M+H-H2O]+	220.13375	147.2
[M+HCOO]-	282.13469	178.3
[M+CH3COO]-	296.15034	196.4
[M+Na-2H]-	258.11116	157.0
[M]+	237.13594	158.2
[M]-	237.13704	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe