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

3022
Patents

140.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 118.8
[M+Na]+ 163.036568 124.4
[M-H]- 139.040074 123.5
[M+NH4]+ 158.081173 138.9
[M+K]+ 179.010508 128.1
[M+H-H2O]+ 123.044610 114.9
[M+HCOO]- 185.045551 140.1
[M+CH3COO]- 199.061201 174.4
[M+Na-2H]- 161.022016 123.9
[M]+ 140.04680142 113.7
[M]- 140.04789858 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

literature stripe

Patent stripe

patents stripe