CID 521298

3-cyanochromone

Structural Information

Molecular Formula

C₁₀H₅NO₂

SMILES

C1=CC=C2C(=C1)C(=O)C(=CO2)C#N

InChI

InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H

InChIKey

SFWNPLLGXKJESA-UHFFFAOYSA-N

Compound name

4-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 66
Patents: 171.03203 Da
Monoisotopic Mass: 1.5
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]+	172.03931	136.0
[M+Na]+	194.02125	150.7
[M+NH4]+	189.06585	141.8
[M+K]+	209.99519	140.7
[M-H]-	170.02475	132.8
[M+Na-2H]-	192.00670	140.9
[M]+	171.03148	136.5
[M]-	171.03258	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe