CID 10702193

78531-52-9

Structural Information

Molecular Formula

C₆H₁₅NO₄

SMILES

C(C(CO)NC(CO)CO)O

InChI

InChI=1S/C6H15NO4/c8-1-5(2-9)7-6(3-10)4-11/h5-11H,1-4H2

InChIKey

UDAOBXRAGBHTNS-UHFFFAOYSA-N

Compound name

2-(1,3-dihydroxypropan-2-ylamino)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 165.10011 Da
Monoisotopic Mass: -2.8
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]+	166.10739	137.3
[M+Na]+	188.08933	141.2
[M-H]-	164.09283	131.7
[M+NH4]+	183.13393	154.5
[M+K]+	204.06327	140.2
[M+H-H2O]+	148.09737	132.3
[M+HCOO]-	210.09831	154.9
[M+CH3COO]-	224.11396	171.9
[M+Na-2H]-	186.07478	139.7
[M]+	165.09956	134.5
[M]-	165.10066	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe