CID 2773172

Chembl505633

Structural Information

Molecular Formula

C₈H₁₀BrN₅O₂

SMILES

C1=NC(=C2C(=N1)N(C(=N2)Br)CC(CO)O)N

InChI

InChI=1S/C8H10BrN5O2/c9-8-13-5-6(10)11-3-12-7(5)14(8)1-4(16)2-15/h3-4,15-16H,1-2H2,(H2,10,11,12)

InChIKey

XXTHNUCUAMMCPB-UHFFFAOYSA-N

Compound name

3-(6-amino-8-bromopurin-9-yl)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 287.0018 Da
Monoisotopic Mass: -0.6
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]+	288.00908	150.6
[M+Na]+	309.99102	163.9
[M-H]-	285.99452	151.1
[M+NH4]+	305.03562	166.3
[M+K]+	325.96496	151.7
[M+H-H2O]+	269.99906	148.8
[M+HCOO]-	332.00000	167.1
[M+CH3COO]-	346.01565	194.3
[M+Na-2H]-	307.97647	157.3
[M]+	287.00125	169.7
[M]-	287.00235	169.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.