CID 703036

6-bromochromone-3-carbonitrile

Structural Information

Molecular Formula

C₁₀H₄BrNO₂

SMILES

C1=CC2=C(C=C1Br)C(=O)C(=CO2)C#N

InChI

InChI=1S/C10H4BrNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H

InChIKey

MGVVCEKLWMZFLS-UHFFFAOYSA-N

Compound name

6-bromo-4-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 248.94254 Da
Monoisotopic Mass: 2.2
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]+	249.949816	141.0
[M+Na]+	271.931758	157.2
[M-H]-	247.935264	147.3
[M+NH4]+	266.976363	160.0
[M+K]+	287.905698	145.5
[M+H-H2O]+	231.939800	134.6
[M+HCOO]-	293.940741	161.1
[M+CH3COO]-	307.956391	155.7
[M+Na-2H]-	269.917206	150.4
[M]+	248.94199142	155.4
[M]-	248.94308858	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe