CID 203763

3-cyanocoumarin

Structural Information

Molecular Formula

C₁₀H₅NO₂

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)C#N

InChI

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

InChIKey

QKJALQPLNMEDAV-UHFFFAOYSA-N

Compound name

2-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 346
Patents: 171.03203 Da
Monoisotopic Mass: 1.8
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