CID 162109

51505-90-9

Structural Information

Molecular Formula

C₁₁H₁₉N₃O

SMILES

C1=CC=C(C(=C1)CNCCNCCN)O

InChI

InChI=1S/C11H19N3O/c12-5-6-13-7-8-14-9-10-3-1-2-4-11(10)15/h1-4,13-15H,5-9,12H2

InChIKey

HHBMAADIVDZLKY-UHFFFAOYSA-N

Compound name

2-[[2-(2-aminoethylamino)ethylamino]methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 209.15282 Da
Monoisotopic Mass: 0.1
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]+	210.160096	146.6
[M+Na]+	232.142038	151.0
[M-H]-	208.145544	147.9
[M+NH4]+	227.186643	163.6
[M+K]+	248.115978	147.7
[M+H-H2O]+	192.150080	139.5
[M+HCOO]-	254.151021	171.6
[M+CH3COO]-	268.166671	192.4
[M+Na-2H]-	230.127486	152.4
[M]+	209.15227142	143.8
[M]-	209.15336858	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe