CID 2736673

5-isobutylcyclohexane-1,3-dione

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

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

InChI

InChI=1S/C10H16O2/c1-7(2)3-8-4-9(11)6-10(12)5-8/h7-8H,3-6H2,1-2H3

InChIKey

LQNQODXUTPLCGH-UHFFFAOYSA-N

Compound name

5-(2-methylpropyl)cyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 168.11504 Da
Monoisotopic Mass: 1.8
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]+	169.122316	136.1
[M+Na]+	191.104258	142.2
[M-H]-	167.107764	139.3
[M+NH4]+	186.148863	156.8
[M+K]+	207.078198	141.1
[M+H-H2O]+	151.112300	131.0
[M+HCOO]-	213.113241	155.8
[M+CH3COO]-	227.128891	180.9
[M+Na-2H]-	189.089706	138.4
[M]+	168.11449142	133.7
[M]-	168.11558858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe