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

2
Annotation Hits: 2
References: 56
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]+	232.922426	131.6
[M+Na]+	254.904368	148.5
[M-H]-	230.907874	133.6
[M+NH4]+	249.948973	151.6
[M+K]+	270.878308	135.4
[M+H-H2O]+	214.912410	131.2
[M+HCOO]-	276.913351	146.3
[M+CH3COO]-	290.929001	147.2
[M+Na-2H]-	252.889816	142.2
[M]+	231.91460142	152.4
[M]-	231.91569858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe