CID 15901

2,5-dimethyl-3-hexanone

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

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

InChI

InChI=1S/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3

InChIKey

TUIWMHDSXJWXOH-UHFFFAOYSA-N

Compound name

2,5-dimethylhexan-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2003
Patents: 128.12012 Da
Monoisotopic Mass: 2.3
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]+	129.12740	130.1
[M+Na]+	151.10934	139.9
[M+NH4]+	146.15394	138.0
[M+K]+	167.08328	135.3
[M-H]-	127.11284	129.4
[M+Na-2H]-	149.09479	133.1
[M]+	128.11957	131.1
[M]-	128.12067	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe