CID 5363231

7-methyl-3-octen-2-one

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

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

InChI

InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+

InChIKey

QFSMRIFNMXHJQK-FNORWQNLSA-N

Compound name

(E)-7-methyloct-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 92
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	133.7
[M+Na]+	163.10934	143.7
[M+NH4]+	158.15394	141.4
[M+K]+	179.08328	138.0
[M-H]-	139.11284	132.9
[M+Na-2H]-	161.09479	136.7
[M]+	140.11957	134.7
[M]-	140.12067	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe