CID 736020

6,8-dichloro-3-cyanochromone

Structural Information

Molecular Formula

C₁₀H₃Cl₂NO₂

SMILES

C1=C(C=C(C2=C1C(=O)C(=CO2)C#N)Cl)Cl

InChI

InChI=1S/C10H3Cl2NO2/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-2,4H

InChIKey

YERQUFAYRCSXEQ-UHFFFAOYSA-N

Compound name

6,8-dichloro-4-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 238.95409 Da
Monoisotopic Mass: 2.7
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]+	239.96137	145.6
[M+Na]+	261.94331	161.4
[M-H]-	237.94681	150.5
[M+NH4]+	256.98791	163.3
[M+K]+	277.91725	154.8
[M+H-H2O]+	221.95135	135.5
[M+HCOO]-	283.95229	157.2
[M+CH3COO]-	297.96794	158.6
[M+Na-2H]-	259.92876	152.5
[M]+	238.95354	146.6
[M]-	238.95464	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe