CID 5321925

Theaspirone a

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CC1CCC2(O1)C(=CC(=O)CC2(C)C)C

InChI

InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3

InChIKey

AXQMCYYCOKLZPP-UHFFFAOYSA-N

Compound name

2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 108
Patents: 208.14633 Da
Monoisotopic Mass: 1.8
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]+	209.15361	143.7
[M+Na]+	231.13555	152.4
[M-H]-	207.13905	150.5
[M+NH4]+	226.18015	168.1
[M+K]+	247.10949	151.3
[M+H-H2O]+	191.14359	139.9
[M+HCOO]-	253.14453	163.2
[M+CH3COO]-	267.16018	186.6
[M+Na-2H]-	229.12100	148.1
[M]+	208.14578	142.9
[M]-	208.14688	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe