CID 11040732

5-hydroxy-5-methylhexan-2-one

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

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

InChI

InChI=1S/C7H14O2/c1-6(8)4-5-7(2,3)9/h9H,4-5H2,1-3H3

InChIKey

GNNBSAPGFGNCCT-UHFFFAOYSA-N

Compound name

5-hydroxy-5-methylhexan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 130.09938 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]+	131.10666	128.6
[M+Na]+	153.08860	137.9
[M+NH4]+	148.13320	135.7
[M+K]+	169.06254	134.0
[M-H]-	129.09210	126.6
[M+Na-2H]-	151.07405	131.4
[M]+	130.09883	129.1
[M]-	130.09993	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe