CID 179

Acetoin

Structural Information

Molecular Formula

C₄H₈O₂

SMILES

CC(C(=O)C)O

InChI

InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChIKey

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Compound name

3-hydroxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 926
References: 23182
Patents: 88.05243 Da
Monoisotopic Mass: -0.3
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]+	89.059706	115.2
[M+Na]+	111.04165	122.7
[M-H]-	87.045154	114.6
[M+NH4]+	106.08625	138.3
[M+K]+	127.01559	123.3
[M+H-H2O]+	71.049690	111.5
[M+HCOO]-	133.05063	136.8
[M+CH3COO]-	147.06628	163.1
[M+Na-2H]-	109.02710	120.4
[M]+	88.051881	114.7
[M]-	88.052979	114.7

Literature stripe

literature stripe

Patent stripe

patents stripe