CID 7767

N-methyldiethanolamine

Structural Information

Molecular Formula

C₅H₁₃NO₂

SMILES

CN(CCO)CCO

InChI

InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

InChIKey

CRVGTESFCCXCTH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 30
References: 116824
Patents: 119.09463 Da
Monoisotopic Mass: -1.1
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]+	120.101906	125.5
[M+Na]+	142.083848	131.6
[M-H]-	118.087354	124.5
[M+NH4]+	137.128453	147.1
[M+K]+	158.057788	132.0
[M+H-H2O]+	102.091890	120.8
[M+HCOO]-	164.092831	148.6
[M+CH3COO]-	178.108481	171.1
[M+Na-2H]-	140.069296	131.5
[M]+	119.09408142	125.9
[M]-	119.09517858	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe