CID 549661

4-isopropyl-1,3-cyclohexanedione

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC(C)C1CCC(=O)CC1=O

InChI

InChI=1S/C9H14O2/c1-6(2)8-4-3-7(10)5-9(8)11/h6,8H,3-5H2,1-2H3

InChIKey

IBNLVXNNYIGLLB-UHFFFAOYSA-N

Compound name

4-propan-2-ylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 154.09938 Da
Monoisotopic Mass: 1.3
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	131.4
[M+Na]+	177.088598	137.9
[M-H]-	153.092104	134.8
[M+NH4]+	172.133203	152.7
[M+K]+	193.062538	137.1
[M+H-H2O]+	137.096640	126.5
[M+HCOO]-	199.097581	151.5
[M+CH3COO]-	213.113231	177.8
[M+Na-2H]-	175.074046	134.2
[M]+	154.09883142	128.7
[M]-	154.09992858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe