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

9
Annotation Hits: 920
References: 19865
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	115.7
[M+Na]+	111.04165	125.5
[M+NH4]+	106.08625	123.4
[M+K]+	127.01559	121.9
[M-H]-	87.045154	114.2
[M+Na-2H]-	109.02710	119.0
[M]+	88.051881	116.3
[M]-	88.052979	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe