CID 62218

2-pentyl-1-buten-3-one

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCCCCC(=C)C(=O)C

InChI

InChI=1S/C9H16O/c1-4-5-6-7-8(2)9(3)10/h2,4-7H2,1,3H3

InChIKey

VBZQKPYXKJXTHZ-UHFFFAOYSA-N

Compound name

3-methylideneoctan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 78
Patents: 140.12012 Da
Monoisotopic Mass: 3.0
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	132.8
[M+Na]+	163.10934	139.0
[M-H]-	139.11284	132.9
[M+NH4]+	158.15394	154.6
[M+K]+	179.08328	138.3
[M+H-H2O]+	123.11738	128.3
[M+HCOO]-	185.11832	154.3
[M+CH3COO]-	199.13397	178.2
[M+Na-2H]-	161.09479	136.0
[M]+	140.11957	134.0
[M]-	140.12067	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe