CID 11680353

2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C15H18O3
SMILES
CC1=CC(=O)C(=CC1=O)C2(CC(=O)CC2(C)C)C
InChI
InChI=1S/C15H18O3/c1-9-5-13(18)11(6-12(9)17)15(4)8-10(16)7-14(15,2)3/h5-6H,7-8H2,1-4H3
InChIKey
ZDVNWZXSNSTHPK-UHFFFAOYSA-N
Compound name
2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 148.5
[M+Na]+ 269.114818 159.0
[M-H]- 245.118324 156.4
[M+NH4]+ 264.159423 172.5
[M+K]+ 285.088758 156.0
[M+H-H2O]+ 229.122860 144.8
[M+HCOO]- 291.123801 170.4
[M+CH3COO]- 305.139451 194.7
[M+Na-2H]- 267.100266 150.7
[M]+ 246.12505142 149.6
[M]- 246.12614858 149.6
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

No patent data available for this compound.