CID 4994

Pyrithyldione

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

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

InChI

InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)

InChIKey

NZASCBIBXNPDMH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 58
References: 883
Patents: 167.09464 Da
Monoisotopic Mass: 1.0
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]+	168.10192	134.2
[M+Na]+	190.08386	142.6
[M-H]-	166.08736	135.4
[M+NH4]+	185.12846	155.1
[M+K]+	206.05780	140.3
[M+H-H2O]+	150.09190	129.3
[M+HCOO]-	212.09284	154.0
[M+CH3COO]-	226.10849	176.1
[M+Na-2H]-	188.06931	140.0
[M]+	167.09409	132.6
[M]-	167.09519	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe