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
2
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]+ 247.13288 148.5
[M+Na]+ 269.11482 159.0
[M-H]- 245.11832 156.4
[M+NH4]+ 264.15942 172.5
[M+K]+ 285.08876 156.0
[M+H-H2O]+ 229.12286 144.8
[M+HCOO]- 291.12380 170.4
[M+CH3COO]- 305.13945 194.7
[M+Na-2H]- 267.10027 150.7
[M]+ 246.12505 149.6
[M]- 246.12615 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.