CID 545303

7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

Structural Information

Molecular Formula
C17H24O3
SMILES
CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3
InChIKey
ZTMZUYHXZPUDRF-UHFFFAOYSA-N
Compound name
7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

276.17255 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.179826 162.1
[M+Na]+ 299.161768 170.3
[M-H]- 275.165274 168.9
[M+NH4]+ 294.206373 182.1
[M+K]+ 315.135708 169.0
[M+H-H2O]+ 259.169810 158.6
[M+HCOO]- 321.170751 179.0
[M+CH3COO]- 335.186401 199.4
[M+Na-2H]- 297.147216 166.8
[M]+ 276.17200142 163.6
[M]- 276.17309858 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe