CID 5464242

2,6-dibromo-7h-purine

Structural Information

Molecular Formula

C₅H₂Br₂N₄

SMILES

C1=NC2=C(N1)C(=NC(=N2)Br)Br

InChI

InChI=1S/C5H2Br2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

InChIKey

YPFDNCJJFMAZPJ-UHFFFAOYSA-N

Compound name

2,6-dibromo-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 146
Patents: 275.86462 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]+	276.871896	125.8
[M+Na]+	298.853838	140.1
[M-H]-	274.857344	129.5
[M+NH4]+	293.898443	144.0
[M+K]+	314.827778	125.0
[M+H-H2O]+	258.861880	134.3
[M+HCOO]-	320.862821	140.7
[M+CH3COO]-	334.878471	140.9
[M+Na-2H]-	296.839286	136.6
[M]+	275.86407142	160.6
[M]-	275.86516858	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe