CID 6430516

6-cyanocoumarin

Structural Information

Molecular Formula

C₁₀H₅NO₂

SMILES

C1=CC2=C(C=CC(=O)O2)C=C1C#N

InChI

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

InChIKey

MCSNBULGQKALQK-UHFFFAOYSA-N

Compound name

2-oxochromene-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 171.03203 Da
Monoisotopic Mass: 1.1
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]+	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