CID 31256

Diacetone alcohol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC(=O)CC(C)(C)O

InChI

InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey

SWXVUIWOUIDPGS-UHFFFAOYSA-N

Compound name

4-hydroxy-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 30
References: 47782
Patents: 116.08373 Da
Monoisotopic Mass: -0.2
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]+	117.09101	124.2
[M+Na]+	139.07295	133.7
[M+NH4]+	134.11755	131.5
[M+K]+	155.04689	130.1
[M-H]-	115.07645	122.2
[M+Na-2H]-	137.05840	127.3
[M]+	116.08318	124.8
[M]-	116.08428	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe