CID 7754

4-methyl-2-hexanone

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CCC(C)CC(=O)C

InChI

InChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3

InChIKey

XUPXMIAWKPTZLZ-UHFFFAOYSA-N

Compound name

4-methylhexan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 813
Patents: 114.10446 Da
Monoisotopic Mass: 1.8
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]+	115.11174	125.4
[M+Na]+	137.09368	135.7
[M+NH4]+	132.13828	133.6
[M+K]+	153.06762	130.6
[M-H]-	113.09718	124.9
[M+Na-2H]-	135.07913	129.1
[M]+	114.10391	126.5
[M]-	114.10501	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe