CID 108245

54491-17-7

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCC1C2CCCCC2OC1=O

InChI

InChI=1S/C10H16O2/c1-2-7-8-5-3-4-6-9(8)12-10(7)11/h7-9H,2-6H2,1H3

InChIKey

WUEULGLRESFOFL-UHFFFAOYSA-N

Compound name

3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 168.11504 Da
Monoisotopic Mass: 2.5
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]+	169.12232	136.4
[M+Na]+	191.10426	146.7
[M+NH4]+	186.14886	145.8
[M+K]+	207.07820	142.6
[M-H]-	167.10776	139.4
[M+Na-2H]-	189.08971	138.9
[M]+	168.11449	138.5
[M]-	168.11559	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe