CID 87688

18516-18-2

Structural Information

Molecular Formula

C₅H₁₀O₃

SMILES

CC(CO)(CO)C=O

InChI

InChI=1S/C5H10O3/c1-5(2-6,3-7)4-8/h2,7-8H,3-4H2,1H3

InChIKey

CBIFNLUPCWCNQT-UHFFFAOYSA-N

Compound name

3-hydroxy-2-(hydroxymethyl)-2-methylpropanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 596
Patents: 118.062996 Da
Monoisotopic Mass: -1.3
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]+	119.07027	123.1
[M+Na]+	141.05221	130.7
[M-H]-	117.05572	121.0
[M+NH4]+	136.09682	144.5
[M+K]+	157.02615	130.0
[M+H-H2O]+	101.06026	119.8
[M+HCOO]-	163.06120	143.6
[M+CH3COO]-	177.07685	164.1
[M+Na-2H]-	139.03766	130.4
[M]+	118.06245	123.4
[M]-	118.06354	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe