CID 493585

Chembl302254

Structural Information

Molecular Formula

C₇H₁₈N₂O₄

SMILES

C(CNC(C(CO)O)O)NCCO

InChI

InChI=1S/C7H18N2O4/c10-4-3-8-1-2-9-7(13)6(12)5-11/h6-13H,1-5H2

InChIKey

YXOUCGNDWHNFMA-UHFFFAOYSA-N

Compound name

1-[2-(2-hydroxyethylamino)ethylamino]propane-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 194.12666 Da
Monoisotopic Mass: -3.1
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]+	195.13394	144.1
[M+Na]+	217.11588	146.6
[M-H]-	193.11938	138.3
[M+NH4]+	212.16048	159.6
[M+K]+	233.08982	145.5
[M+H-H2O]+	177.12392	138.3
[M+HCOO]-	239.12486	162.3
[M+CH3COO]-	253.14051	180.3
[M+Na-2H]-	215.10133	146.3
[M]+	194.12611	140.8
[M]-	194.12721	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe