CID 56978866

Chelex 100

Structural Information

Molecular Formula

C₄H₁₁NO₄

SMILES

CC(NC(C)(O)O)(O)O

InChI

InChI=1S/C4H11NO4/c1-3(6,7)5-4(2,8)9/h5-9H,1-2H3

InChIKey

KNHANAMQIQETIL-UHFFFAOYSA-N

Compound name

1-(1,1-dihydroxyethylamino)ethane-1,1-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 124
References: 2
Patents: 137.0688 Da
Monoisotopic Mass: -2.0
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]+	138.07608	127.3
[M+Na]+	160.05802	133.4
[M-H]-	136.06152	122.6
[M+NH4]+	155.10262	145.9
[M+K]+	176.03196	132.7
[M+H-H2O]+	120.06606	124.1
[M+HCOO]-	182.06700	144.4
[M+CH3COO]-	196.08265	164.8
[M+Na-2H]-	158.04347	135.1
[M]+	137.06825	124.1
[M]-	137.06935	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe