CID 519448

1755-15-3

Structural Information

Molecular Formula
C10H14O3
SMILES
CC(=O)C1C(=O)CC(CC1=O)(C)C
InChI
InChI=1S/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h9H,4-5H2,1-3H3
InChIKey
ITSKWKZDPHAQNK-UHFFFAOYSA-N
Compound name
2-acetyl-5,5-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

356
Patents

182.0943 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.10158 139.3
[M+Na]+ 205.08352 149.9
[M+NH4]+ 200.12812 148.0
[M+K]+ 221.05746 143.3
[M-H]- 181.08702 139.8
[M+Na-2H]- 203.06897 144.0
[M]+ 182.09375 140.8
[M]- 182.09485 140.8
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