CID 69641

5,6-dimethyl-5-hepten-2-one

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

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

InChI

InChI=1S/C9H16O/c1-7(2)8(3)5-6-9(4)10/h5-6H2,1-4H3

InChIKey

HASNVACCRLSDMU-UHFFFAOYSA-N

Compound name

5,6-dimethylhept-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 49
Patents: 140.12012 Da
Monoisotopic Mass: 2.5
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]+	141.12740	133.9
[M+Na]+	163.10934	143.6
[M+NH4]+	158.15394	141.4
[M+K]+	179.08328	138.7
[M-H]-	139.11284	132.9
[M+Na-2H]-	161.09479	136.6
[M]+	140.11957	134.8
[M]-	140.12067	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe