CID 201580

6278-55-3

Structural Information

Molecular Formula

C₁₅H₁₅NO₂

SMILES

C1OC2=C(O1)C=C(C=C2)C(CC3=CC=CC=C3)N

InChI

InChI=1S/C15H15NO2/c16-13(8-11-4-2-1-3-5-11)12-6-7-14-15(9-12)18-10-17-14/h1-7,9,13H,8,10,16H2

InChIKey

XXUGGVBVWGFUDI-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-phenylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 241.11028 Da
Monoisotopic Mass: 2.7
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]+	242.11756	154.1
[M+Na]+	264.09950	160.6
[M-H]-	240.10300	162.3
[M+NH4]+	259.14410	170.9
[M+K]+	280.07344	159.2
[M+H-H2O]+	224.10754	147.3
[M+HCOO]-	286.10848	175.3
[M+CH3COO]-	300.12413	166.6
[M+Na-2H]-	262.08495	160.0
[M]+	241.10973	153.9
[M]-	241.11083	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe