CID 77259

2,6-dihydroxy-2,6-dimethylheptan-4-one

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

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

InChI

InChI=1S/C9H18O3/c1-8(2,11)5-7(10)6-9(3,4)12/h11-12H,5-6H2,1-4H3

InChIKey

GSKOWRJEBKQTKZ-UHFFFAOYSA-N

Compound name

2,6-dihydroxy-2,6-dimethylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 342
Patents: 174.1256 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]+	175.132876	140.3
[M+Na]+	197.114818	146.3
[M-H]-	173.118324	137.9
[M+NH4]+	192.159423	159.4
[M+K]+	213.088758	145.6
[M+H-H2O]+	157.122860	137.0
[M+HCOO]-	219.123801	156.9
[M+CH3COO]-	233.139451	177.6
[M+Na-2H]-	195.100266	145.2
[M]+	174.12505142	140.9
[M]-	174.12614858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe