CID 9862

6-methyl-5-hepten-2-one

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(=CCCC(=O)C)C

InChI

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

InChIKey

UHEPJGULSIKKTP-UHFFFAOYSA-N

Compound name

6-methylhept-5-en-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 114
References: 5058
Patents: 126.10446 Da
Monoisotopic Mass: 1.9
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]+	127.11174	129.3
[M+Na]+	149.09368	139.5
[M+NH4]+	144.13828	137.1
[M+K]+	165.06762	134.0
[M-H]-	125.09718	128.6
[M+Na-2H]-	147.07913	132.6
[M]+	126.10391	130.3
[M]-	126.10501	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe