CID 544905

20990-16-3

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC1CC(C(=O)C(C1=O)C)C

InChI

InChI=1S/C9H14O2/c1-5-4-6(2)9(11)7(3)8(5)10/h5-7H,4H2,1-3H3

InChIKey

FYGKCPHQIIGXCP-UHFFFAOYSA-N

Compound name

2,4,6-trimethylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 154.09938 Da
Monoisotopic Mass: 1.7
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]+	155.106656	129.3
[M+Na]+	177.088598	138.0
[M-H]-	153.092104	133.5
[M+NH4]+	172.133203	151.3
[M+K]+	193.062538	136.8
[M+H-H2O]+	137.096640	125.0
[M+HCOO]-	199.097581	150.4
[M+CH3COO]-	213.113231	179.4
[M+Na-2H]-	175.074046	132.2
[M]+	154.09883142	128.0
[M]-	154.09992858	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe