CID 5187560

Furoeremophilone 1

Structural Information

Molecular Formula

C₁₅H₂₀O₂

SMILES

CC1CCC(=O)C2C1(CC3=C(C2)OC=C3C)C

InChI

InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3

InChIKey

MHEQQQWHNMVBFL-UHFFFAOYSA-N

Compound name

3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.14633 Da
Monoisotopic Mass: 3.0
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]+	233.153606	152.0
[M+Na]+	255.135548	160.6
[M-H]-	231.139054	158.0
[M+NH4]+	250.180153	175.2
[M+K]+	271.109488	157.9
[M+H-H2O]+	215.143590	147.2
[M+HCOO]-	277.144531	168.8
[M+CH3COO]-	291.160181	165.0
[M+Na-2H]-	253.120996	155.8
[M]+	232.14578142	151.1
[M]-	232.14687858	151.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.