CID 5018391

Sedanolide

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCCCC1C2CCCC=C2C(=O)O1

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3

InChIKey

UPJFTVFLSIQQAV-UHFFFAOYSA-N

Compound name

3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 432
Patents: 194.13068 Da
Monoisotopic Mass: 3.3
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]+	195.13796	143.7
[M+Na]+	217.11990	150.3
[M-H]-	193.12340	148.1
[M+NH4]+	212.16450	164.9
[M+K]+	233.09384	148.9
[M+H-H2O]+	177.12794	138.6
[M+HCOO]-	239.12888	163.2
[M+CH3COO]-	253.14453	184.3
[M+Na-2H]-	215.10535	147.6
[M]+	194.13013	143.4
[M]-	194.13123	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe