CID 171935627

5,7-dibromo-3-cyanoindole

Structural Information

Molecular Formula

C₉H₄Br₂N₂

SMILES

C1=C(C=C(C2=C1C(=CN2)C#N)Br)Br

InChI

InChI=1S/C9H4Br2N2/c10-6-1-7-5(3-12)4-13-9(7)8(11)2-6/h1-2,4,13H

InChIKey

IVEGXYGMXKFJDG-UHFFFAOYSA-N

Compound name

5,7-dibromo-1H-indole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.8741 Da
Monoisotopic Mass: 3.1
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]+	298.88138	135.3
[M+Na]+	320.86332	150.5
[M-H]-	296.86682	138.5
[M+NH4]+	315.90792	153.4
[M+K]+	336.83726	133.3
[M+H-H2O]+	280.87136	137.1
[M+HCOO]-	342.87230	152.5
[M+CH3COO]-	356.88795	148.6
[M+Na-2H]-	318.84877	142.7
[M]+	297.87355	162.2
[M]-	297.87465	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.