CID 138217

4388-87-8

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C8H14O2/c1-5(2)7(9)8(10)6(3)4/h5-6H,1-4H3

InChIKey

BANWXFSXYBCSAT-UHFFFAOYSA-N

Compound name

2,5-dimethylhexane-3,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 519
Patents: 142.09938 Da
Monoisotopic Mass: 1.7
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]+	143.10666	132.2
[M+Na]+	165.08860	141.2
[M+NH4]+	160.13320	139.2
[M+K]+	181.06254	138.0
[M-H]-	141.09210	130.5
[M+Na-2H]-	163.07405	134.3
[M]+	142.09883	132.7
[M]-	142.09993	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe