CID 521298

4-oxo-4h-chromene-3-carbonitrile

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: 68
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	133.4
[M+Na]+	194.02125	146.5
[M-H]-	170.02475	138.5
[M+NH4]+	189.06585	151.9
[M+K]+	209.99519	142.6
[M+H-H2O]+	154.02929	121.3
[M+HCOO]-	216.03023	153.7
[M+CH3COO]-	230.04588	147.0
[M+Na-2H]-	192.00670	142.9
[M]+	171.03148	130.7
[M]-	171.03258	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe