CID 31358

Dimedone

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1(CC(=O)CC(=O)C1)C
InChI
InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
InChIKey
BADXJIPKFRBFOT-UHFFFAOYSA-N
Compound name
5,5-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

180
References

12108
Patents

140.08372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 125.6
[M+Na]+ 163.07294 133.7
[M-H]- 139.07644 129.6
[M+NH4]+ 158.11754 149.6
[M+K]+ 179.04688 133.0
[M+H-H2O]+ 123.08098 121.8
[M+HCOO]- 185.08192 147.1
[M+CH3COO]- 199.09757 173.5
[M+Na-2H]- 161.05839 131.5
[M]+ 140.08317 123.5
[M]- 140.08427 123.5
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