CID 87102

17413-10-4

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1COC2=C(O1)C=CC(=C2)CN

InChI

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

InChIKey

FUDYRLUSXBRPIA-UHFFFAOYSA-N

Compound name

2,3-dihydro-1,4-benzodioxin-6-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 493
Patents: 165.07898 Da
Monoisotopic Mass: 0.7
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]+	166.086256	132.4
[M+Na]+	188.068198	139.5
[M-H]-	164.071704	137.6
[M+NH4]+	183.112803	150.9
[M+K]+	204.042138	139.7
[M+H-H2O]+	148.076240	126.4
[M+HCOO]-	210.077181	153.0
[M+CH3COO]-	224.092831	178.9
[M+Na-2H]-	186.053646	142.2
[M]+	165.07843142	131.1
[M]-	165.07952858	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe