CID 12367058

Sedanonic acid

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCCCC(=O)C1CCCC=C1C(=O)O

InChI

InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)

InChIKey

PHVSWPDOXIQPTN-UHFFFAOYSA-N

Compound name

6-pentanoylcyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 210.1256 Da
Monoisotopic Mass: 2.3
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]+	211.132876	148.4
[M+Na]+	233.114818	152.9
[M-H]-	209.118324	149.8
[M+NH4]+	228.159423	166.2
[M+K]+	249.088758	151.2
[M+H-H2O]+	193.122860	142.7
[M+HCOO]-	255.123801	166.6
[M+CH3COO]-	269.139451	185.7
[M+Na-2H]-	231.100266	149.4
[M]+	210.12505142	146.7
[M]-	210.12614858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe