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]+ 209.153606 143.7
[M+Na]+ 231.135548 152.4
[M-H]- 207.139054 150.5
[M+NH4]+ 226.180153 168.1
[M+K]+ 247.109488 151.3
[M+H-H2O]+ 191.143590 139.9
[M+HCOO]- 253.144531 163.2
[M+CH3COO]- 267.160181 186.6
[M+Na-2H]- 229.120996 148.1
[M]+ 208.14578142 142.9
[M]- 208.14687858 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.