CID 129498

1170217-91-0

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CC(C1=CC2=C(C=C1)OCO2)N

InChI

InChI=1S/C9H11NO2/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4,6H,5,10H2,1H3

InChIKey

ZWBXYAKHFVPCBF-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 84
Patents: 165.07898 Da
Monoisotopic Mass: 1.2
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	133.1
[M+Na]+	188.06820	144.4
[M+NH4]+	183.11280	142.2
[M+K]+	204.04214	141.6
[M-H]-	164.07170	138.1
[M+Na-2H]-	186.05365	137.3
[M]+	165.07843	136.0
[M]-	165.07953	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe