CID 157009939

4,5-dihydro-8,9-dehydrotheaspirone

Structural Information

Molecular Formula
C13H20O2
SMILES
C[C@H]1CC(=O)CC(C12CC=C(O2)C)(C)C
InChI
InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3/t9-,13?/m0/s1
InChIKey
VPOZXWNCEHPJQK-LLTODGECSA-N
Compound name
(10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.14633 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.