CID 140549

4,4-dimethyl-3-hexanone

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

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

InChI

InChI=1S/C8H16O/c1-5-7(9)8(3,4)6-2/h5-6H2,1-4H3

InChIKey

YEDJXYBDQSVPFJ-UHFFFAOYSA-N

Compound name

4,4-dimethylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 277
Patents: 128.12012 Da
Monoisotopic Mass: 2.2
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]+	129.127396	128.7
[M+Na]+	151.109338	135.8
[M-H]-	127.112844	129.2
[M+NH4]+	146.153943	151.3
[M+K]+	167.083278	135.8
[M+H-H2O]+	111.117380	125.0
[M+HCOO]-	173.118321	149.9
[M+CH3COO]-	187.133971	175.5
[M+Na-2H]-	149.094786	134.4
[M]+	128.11957142	130.5
[M]-	128.12066858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe