CID 114687

6485-57-0

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)OO
InChI
InChI=1S/C15H24O3/c1-13(2,3)10-8-15(7,18-17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3
InChIKey
FNLSGYWVCGOYGD-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1
Patents

252.17255 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 159.1
[M+Na]+ 275.16177 169.7
[M+NH4]+ 270.20637 167.0
[M+K]+ 291.13571 163.8
[M-H]- 251.16527 158.7
[M+Na-2H]- 273.14722 164.4
[M]+ 252.17200 160.7
[M]- 252.17310 160.7
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