CID 225840

6642-35-9

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CCNCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H13NO2/c1-2-11-6-8-3-4-9-10(5-8)13-7-12-9/h3-5,11H,2,6-7H2,1H3

InChIKey

COTCHBBRLLCOKK-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 22
Patents: 179.09464 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]+	180.10192	137.1
[M+Na]+	202.08386	148.9
[M+NH4]+	197.12846	146.3
[M+K]+	218.05780	144.8
[M-H]-	178.08736	142.5
[M+Na-2H]-	200.06931	141.9
[M]+	179.09409	140.3
[M]-	179.09519	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe