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: 393
Patents: 182.0943 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.10158	134.4
[M+Na]+	205.08352	142.6
[M-H]-	181.08702	138.4
[M+NH4]+	200.12812	156.8
[M+K]+	221.05746	141.8
[M+H-H2O]+	165.09156	130.6
[M+HCOO]-	227.09250	154.6
[M+CH3COO]-	241.10815	182.8
[M+Na-2H]-	203.06897	137.6
[M]+	182.09375	133.6
[M]-	182.09485	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe