CID 135449215

2-(1-aminoethylidene)-5,5-dimethyl-1,3-cyclohexanedione

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

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

InChI

InChI=1S/C10H15NO2/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h11-12H,4-5H2,1-3H3

InChIKey

PGEPMUSVMOYMIH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 16
Patents: 181.11028 Da
Monoisotopic Mass: 1.1
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]+	182.11756	137.5
[M+Na]+	204.09950	145.2
[M-H]-	180.10300	140.3
[M+NH4]+	199.14410	159.0
[M+K]+	220.07344	143.2
[M+H-H2O]+	164.10754	133.5
[M+HCOO]-	226.10848	158.2
[M+CH3COO]-	240.12413	183.6
[M+Na-2H]-	202.08495	141.1
[M]+	181.10973	134.6
[M]-	181.11083	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe