CID 7620

N-butyldiethanolamine

Structural Information

Molecular Formula

C₈H₁₉NO₂

SMILES

CCCCN(CCO)CCO

InChI

InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3

InChIKey

GVNHOISKXMSMPX-UHFFFAOYSA-N

Compound name

2-[butyl(2-hydroxyethyl)amino]ethanol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 15706
Patents: 161.14159 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]+	162.148866	139.3
[M+Na]+	184.130808	144.1
[M-H]-	160.134314	137.7
[M+NH4]+	179.175413	159.2
[M+K]+	200.104748	143.8
[M+H-H2O]+	144.138850	134.0
[M+HCOO]-	206.139791	161.4
[M+CH3COO]-	220.155441	180.2
[M+Na-2H]-	182.116256	143.6
[M]+	161.14104142	140.8
[M]-	161.14213858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe