CID 566977

1-hydroxyethylidene)-5,5-dimethyl-1,3-cyclohexanedione

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC(=O)C1=C(CC(CC1=O)(C)C)O

InChI

InChI=1S/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h12H,4-5H2,1-3H3

InChIKey

DIJDAMFZOHSRID-UHFFFAOYSA-N

Compound name

2-acetyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 182.0943 Da
Monoisotopic Mass: 1.5
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	135.5
[M+Na]+	205.08352	144.1
[M-H]-	181.08702	138.5
[M+NH4]+	200.12812	157.4
[M+K]+	221.05746	142.7
[M+H-H2O]+	165.09156	131.9
[M+HCOO]-	227.09250	155.5
[M+CH3COO]-	241.10815	180.7
[M+Na-2H]-	203.06897	139.1
[M]+	182.09375	135.0
[M]-	182.09485	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe