CID 546043

1,3-cyclohexanedione, 4,6-di-t-butyl-

Structural Information

Molecular Formula
C14H24O2
SMILES
CC(C)(C)C1CC(C(=O)CC1=O)C(C)(C)C
InChI
InChI=1S/C14H24O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h9-10H,7-8H2,1-6H3
InChIKey
PBOAZMIKLGFMSU-UHFFFAOYSA-N
Compound name
4,6-ditert-butylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.17763 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.184906 151.1
[M+Na]+ 247.166848 157.8
[M-H]- 223.170354 154.7
[M+NH4]+ 242.211453 170.4
[M+K]+ 263.140788 156.3
[M+H-H2O]+ 207.174890 147.1
[M+HCOO]- 269.175831 167.5
[M+CH3COO]- 283.191481 192.8
[M+Na-2H]- 245.152296 153.9
[M]+ 224.17708142 150.3
[M]- 224.17817858 150.3
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.