CID 97456

4584-63-8

Structural Information

Molecular Formula
C16H24O2
SMILES
CCC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC
InChI
InChI=1S/C16H24O2/c1-7-15(3,4)11-9-14(18)12(10-13(11)17)16(5,6)8-2/h9-10H,7-8H2,1-6H3
InChIKey
DHXFOYLEDAOQRR-UHFFFAOYSA-N
Compound name
2,5-bis(2-methylbutan-2-yl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

152
Patents

248.17763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 160.4
[M+Na]+ 271.16685 171.7
[M+NH4]+ 266.21145 167.3
[M+K]+ 287.14079 166.2
[M-H]- 247.17035 160.8
[M+Na-2H]- 269.15230 164.6
[M]+ 248.17708 162.2
[M]- 248.17818 162.2
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