CID 23009866

105595-59-3

Structural Information

Molecular Formula

C₅H₁₃NO₂

SMILES

C(CN)C(CO)CO

InChI

InChI=1S/C5H13NO2/c6-2-1-5(3-7)4-8/h5,7-8H,1-4,6H2

InChIKey

VTYBYCXLGOZQPN-UHFFFAOYSA-N

Compound name

2-(2-aminoethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 119.09463 Da
Monoisotopic Mass: -1.5
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]+	120.10191	126.6
[M+Na]+	142.08385	132.3
[M-H]-	118.08735	123.6
[M+NH4]+	137.12845	147.1
[M+K]+	158.05779	131.4
[M+H-H2O]+	102.09189	122.1
[M+HCOO]-	164.09283	147.5
[M+CH3COO]-	178.10848	167.9
[M+Na-2H]-	140.06930	130.9
[M]+	119.09408	124.0
[M]-	119.09518	124.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe