CID 21088

(3-aminopropyl)diethanolamine

Structural Information

Molecular Formula

C₇H₁₈N₂O₂

SMILES

C(CN)CN(CCO)CCO

InChI

InChI=1S/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2

InChIKey

FKJVYOFPTRGCSP-UHFFFAOYSA-N

Compound name

2-[3-aminopropyl(2-hydroxyethyl)amino]ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3395
Patents: 162.13683 Da
Monoisotopic Mass: -1.7
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]+	163.144106	138.2
[M+Na]+	185.126048	142.5
[M-H]-	161.129554	136.1
[M+NH4]+	180.170653	157.3
[M+K]+	201.099988	142.0
[M+H-H2O]+	145.134090	132.4
[M+HCOO]-	207.135031	160.9
[M+CH3COO]-	221.150681	181.6
[M+Na-2H]-	183.111496	142.1
[M]+	162.13628142	137.4
[M]-	162.13737858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe