CID 9877385

5561-05-7

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CCCCC1=CCCC1=O

InChI

InChI=1S/C9H14O/c1-2-3-5-8-6-4-7-9(8)10/h6H,2-5,7H2,1H3

InChIKey

LQANWSYLRLMKDX-UHFFFAOYSA-N

Compound name

2-butylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 138.10446 Da
Monoisotopic Mass: 2.4
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]+	139.111736	129.7
[M+Na]+	161.093678	137.3
[M-H]-	137.097184	133.2
[M+NH4]+	156.138283	153.5
[M+K]+	177.067618	135.8
[M+H-H2O]+	121.101720	124.8
[M+HCOO]-	183.102661	154.0
[M+CH3COO]-	197.118311	174.2
[M+Na-2H]-	159.079126	134.0
[M]+	138.10391142	130.0
[M]-	138.10500858	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe