CID 18637487

Cyclohepta-1,3,5-trione

Structural Information

Molecular Formula
C7H8O3
SMILES
C1CC(=O)CC(=O)CC1=O
InChI
InChI=1S/C7H8O3/c8-5-1-2-6(9)4-7(10)3-5/h1-4H2
InChIKey
YKQFTYSRQFALRH-UHFFFAOYSA-N
Compound name
cycloheptane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

128
References

2956
Patents

140.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 118.8
[M+Na]+ 163.03657 124.4
[M-H]- 139.04007 123.5
[M+NH4]+ 158.08117 138.9
[M+K]+ 179.01051 128.1
[M+H-H2O]+ 123.04461 114.9
[M+HCOO]- 185.04555 140.1
[M+CH3COO]- 199.06120 174.4
[M+Na-2H]- 161.02202 123.9
[M]+ 140.04680 113.7
[M]- 140.04790 113.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.