CID 68842

5-methylpyrithyldione

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CCC1(C(=O)C(=CNC1=O)C)CC

InChI

InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6H,4-5H2,1-3H3,(H,11,13)

InChIKey

WELBEQNHUMMKEL-UHFFFAOYSA-N

Compound name

3,3-diethyl-5-methyl-1H-pyridine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 34
Patents: 181.11028 Da
Monoisotopic Mass: 1.4
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]+	182.117556	137.6
[M+Na]+	204.099498	146.5
[M-H]-	180.103004	139.0
[M+NH4]+	199.144103	158.3
[M+K]+	220.073438	144.0
[M+H-H2O]+	164.107540	132.9
[M+HCOO]-	226.108481	157.1
[M+CH3COO]-	240.124131	180.4
[M+Na-2H]-	202.084946	142.2
[M]+	181.10973142	136.8
[M]-	181.11082858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe