CID 2748618

54135-60-3

Structural Information

Molecular Formula
C13H16O4
SMILES
C1CC(=O)C(C(=O)C1)CC2C(=O)CCCC2=O
InChI
InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2
InChIKey
ILUMEPMGPCKGHH-UHFFFAOYSA-N
Compound name
2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

286
Patents

236.10486 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 150.0
[M+Na]+ 259.094078 155.5
[M-H]- 235.097584 155.9
[M+NH4]+ 254.138683 167.5
[M+K]+ 275.068018 153.0
[M+H-H2O]+ 219.102120 143.6
[M+HCOO]- 281.103061 167.6
[M+CH3COO]- 295.118711 191.0
[M+Na-2H]- 257.079526 150.2
[M]+ 236.10431142 144.7
[M]- 236.10540858 144.7
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