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

2
Annotation Hits: 0
References: 363
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]+	175.13288	140.3
[M+Na]+	197.11482	146.3
[M-H]-	173.11832	137.9
[M+NH4]+	192.15942	159.4
[M+K]+	213.08876	145.6
[M+H-H2O]+	157.12286	137.0
[M+HCOO]-	219.12380	156.9
[M+CH3COO]-	233.13945	177.6
[M+Na-2H]-	195.10027	145.2
[M]+	174.12505	140.9
[M]-	174.12615	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe