CID 32851

25234-79-1

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

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

InChIKey

GECZPGNLQXZLFU-UHFFFAOYSA-N

Compound name

3,4-dimethylhexane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 24
References: 157
Patents: 142.09938 Da
Monoisotopic Mass: 0.7
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	130.7
[M+Na]+	165.08860	137.0
[M-H]-	141.09210	131.2
[M+NH4]+	160.13320	152.2
[M+K]+	181.06254	137.8
[M+H-H2O]+	125.09664	126.5
[M+HCOO]-	187.09758	150.9
[M+CH3COO]-	201.11323	178.9
[M+Na-2H]-	163.07405	132.0
[M]+	142.09883	131.8
[M]-	142.09993	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe