CID 3019142

2-amino-1,3,4-butanetriol

Structural Information

Molecular Formula

C₄H₁₁NO₃

SMILES

C(C(C(CO)O)N)O

InChI

InChI=1S/C4H11NO3/c5-3(1-6)4(8)2-7/h3-4,6-8H,1-2,5H2

InChIKey

PMLGQXIKBPFHJZ-UHFFFAOYSA-N

Compound name

3-aminobutane-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 327
Patents: 121.07389 Da
Monoisotopic Mass: -2.6
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]+	122.081166	125.9
[M+Na]+	144.063108	131.2
[M-H]-	120.066614	121.7
[M+NH4]+	139.107713	145.4
[M+K]+	160.037048	130.7
[M+H-H2O]+	104.071150	121.5
[M+HCOO]-	166.072091	144.8
[M+CH3COO]-	180.087741	165.4
[M+Na-2H]-	142.048556	128.8
[M]+	121.07334142	121.8
[M]-	121.07443858	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe