CID 14642794

2-oxo-2h-pyran-5-carbonitrile

Structural Information

Molecular Formula

SMILES

C1=CC(=O)OC=C1C#N

InChI

InChI=1S/C6H3NO2/c7-3-5-1-2-6(8)9-4-5/h1-2,4H

InChIKey

BSKONEMTLKHESY-UHFFFAOYSA-N

Compound name

6-oxopyran-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 121.01638 Da
Monoisotopic Mass: 0.2
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]+	122.02366	118.3
[M+Na]+	144.00560	130.2
[M-H]-	120.00910	122.8
[M+NH4]+	139.05020	137.5
[M+K]+	159.97954	129.3
[M+H-H2O]+	104.01364	106.6
[M+HCOO]-	166.01458	139.9
[M+CH3COO]-	180.03023	181.4
[M+Na-2H]-	141.99105	127.8
[M]+	121.01583	115.1
[M]-	121.01693	115.1

Literature stripe

literature stripe

Patent stripe

patents stripe