CID 107736

2607-52-5

Structural Information

Molecular Formula
C15H22O
SMILES
CC(C)(C)C1=CC(=C)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C15H22O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9H,1H2,2-7H3
InChIKey
JJQCWPWUHZFKBN-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

88
Patents

218.16707 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 148.9
[M+Na]+ 241.15629 157.3
[M-H]- 217.15979 153.2
[M+NH4]+ 236.20089 168.7
[M+K]+ 257.13023 154.7
[M+H-H2O]+ 201.16433 144.7
[M+HCOO]- 263.16527 167.7
[M+CH3COO]- 277.18092 193.0
[M+Na-2H]- 239.14174 153.0
[M]+ 218.16652 149.9
[M]- 218.16762 149.9
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