CID 529383

Cepanone

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCCCCCCCC1C(=O)C=C(O1)C

InChI

InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3

InChIKey

ZLLDSWALGJWTSW-UHFFFAOYSA-N

Compound name

5-methyl-2-octylfuran-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 210.16199 Da
Monoisotopic Mass: 4.4
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]+	211.16927	150.8
[M+Na]+	233.15121	157.6
[M-H]-	209.15471	154.5
[M+NH4]+	228.19581	170.6
[M+K]+	249.12515	156.4
[M+H-H2O]+	193.15925	145.4
[M+HCOO]-	255.16019	173.0
[M+CH3COO]-	269.17584	189.3
[M+Na-2H]-	231.13666	153.3
[M]+	210.16144	155.0
[M]-	210.16254	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe