CID 2765476

52600-53-0

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CC1=C(C=C(C(=O)N1)C#N)C(=O)C

InChI

InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)

InChIKey

BPHCKZKXAHIRPD-UHFFFAOYSA-N

Compound name

5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 176.05858 Da
Monoisotopic Mass: -0.1
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]+	177.06586	136.2
[M+Na]+	199.04780	148.3
[M+NH4]+	194.09240	139.7
[M+K]+	215.02174	140.3
[M-H]-	175.05130	129.3
[M+Na-2H]-	197.03325	139.0
[M]+	176.05803	135.0
[M]-	176.05913	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe