CID 221168

2,2-dimethyl-3-hexanone

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCCC(=O)C(C)(C)C

InChI

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

InChIKey

PYCHXHVFOZBVEY-UHFFFAOYSA-N

Compound name

2,2-dimethylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 496
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]+	129.12740	129.8
[M+Na]+	151.10934	140.0
[M+NH4]+	146.15394	137.8
[M+K]+	167.08328	135.0
[M-H]-	127.11284	128.9
[M+Na-2H]-	149.09479	133.5
[M]+	128.11957	130.9
[M]-	128.12067	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe