CID 155858803

2580241-18-3

Structural Information

Molecular Formula

SMILES

C#CC(CO)(CO)N

InChI

InChI=1S/C5H9NO2/c1-2-5(6,3-7)4-8/h1,7-8H,3-4,6H2

InChIKey

XLBBFZHCQMXBSP-UHFFFAOYSA-N

Compound name

2-amino-2-ethynylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 115.06333 Da
Monoisotopic Mass: -2.1
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]+	116.07061	127.0
[M+Na]+	138.05255	135.5
[M-H]-	114.05605	124.1
[M+NH4]+	133.09715	145.5
[M+K]+	154.02649	134.1
[M+H-H2O]+	98.060590	117.3
[M+HCOO]-	160.06153	142.1
[M+CH3COO]-	174.07718	175.4
[M+Na-2H]-	136.03800	132.2
[M]+	115.06278	119.0
[M]-	115.06388	119.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.