CID 540288

Refchem:1074486

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2

InChI

InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3

InChIKey

AVFIYMSJDDGDBQ-UHFFFAOYSA-N

Compound name

7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 34
References: 1839
Patents: 248.14125 Da
Monoisotopic Mass: 1.9
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]+	249.148526	152.4
[M+Na]+	271.130468	158.0
[M-H]-	247.133974	158.5
[M+NH4]+	266.175073	170.5
[M+K]+	287.104408	159.5
[M+H-H2O]+	231.138510	148.6
[M+HCOO]-	293.139451	169.9
[M+CH3COO]-	307.155101	197.9
[M+Na-2H]-	269.115916	152.6
[M]+	248.14070142	150.2
[M]-	248.14179858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe