CID 11815386

3-hydroxy-5-methyl-2-hexanone

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

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

InChI

InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3

InChIKey

LZDPYURTPRCDJG-UHFFFAOYSA-N

Compound name

3-hydroxy-5-methylhexan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 202
Patents: 130.09938 Da
Monoisotopic Mass: 1.0
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]+	131.10666	129.2
[M+Na]+	153.08860	138.1
[M+NH4]+	148.13320	136.3
[M+K]+	169.06254	134.6
[M-H]-	129.09210	127.3
[M+Na-2H]-	151.07405	131.3
[M]+	130.09883	129.6
[M]-	130.09993	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe