CID 15234962

33542-90-4

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1OC2=CC=CC(=C2O1)CCN

InChI

InChI=1S/C9H11NO2/c10-5-4-7-2-1-3-8-9(7)12-6-11-8/h1-3H,4-6,10H2

InChIKey

WGQBCGOHTNBZHW-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-4-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 52
Patents: 165.07898 Da
Monoisotopic Mass: 1.1
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]+	166.08626	132.4
[M+Na]+	188.06820	140.4
[M-H]-	164.07170	137.8
[M+NH4]+	183.11280	152.9
[M+K]+	204.04214	140.4
[M+H-H2O]+	148.07624	127.2
[M+HCOO]-	210.07718	155.2
[M+CH3COO]-	224.09283	178.5
[M+Na-2H]-	186.05365	140.7
[M]+	165.07843	133.2
[M]-	165.07953	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe