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: 335
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]+	172.039306	133.4
[M+Na]+	194.021248	146.5
[M-H]-	170.024754	138.5
[M+NH4]+	189.065853	151.9
[M+K]+	209.995188	142.6
[M+H-H2O]+	154.029290	121.3
[M+HCOO]-	216.030231	153.7
[M+CH3COO]-	230.045881	147.0
[M+Na-2H]-	192.006696	142.9
[M]+	171.03148142	130.7
[M]-	171.03257858	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe