CID 5287744

2-bromo-6-chloro-9h-purine

Structural Information

Molecular Formula

C₅H₂BrClN₄

SMILES

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

InChI

InChI=1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)

InChIKey

VLGHYTLGJNPTEN-UHFFFAOYSA-N

Compound name

2-bromo-6-chloro-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 64
Patents: 231.91515 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]+	232.92243	141.6
[M+Na]+	254.90437	147.3
[M+NH4]+	249.94897	146.1
[M+K]+	270.87831	148.0
[M-H]-	230.90787	140.3
[M+Na-2H]-	252.88982	145.1
[M]+	231.91460	141.1
[M]-	231.91570	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe