CID 3033857

Agidol af-2

Structural Information

Molecular Formula

C₉H₁₄N₂O

SMILES

C1=CC=C(C(=C1)CNCCN)O

InChI

InChI=1S/C9H14N2O/c10-5-6-11-7-8-3-1-2-4-9(8)12/h1-4,11-12H,5-7,10H2

InChIKey

ZJSCDDIGFJQVAC-UHFFFAOYSA-N

Compound name

2-[(2-aminoethylamino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 80
Patents: 166.11061 Da
Monoisotopic Mass: 0.0
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]+	167.117886	135.1
[M+Na]+	189.099828	141.3
[M-H]-	165.103334	137.0
[M+NH4]+	184.144433	154.3
[M+K]+	205.073768	138.5
[M+H-H2O]+	149.107870	129.0
[M+HCOO]-	211.108811	159.8
[M+CH3COO]-	225.124461	181.1
[M+Na-2H]-	187.085276	141.7
[M]+	166.11006142	132.5
[M]-	166.11115858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe