CID 3011674

Chembl221930

Structural Information

Molecular Formula

C₉H₁₁IN₄O₃

SMILES

COC1=NC(=NC2=C1N=CN2COCCO)I

InChI

InChI=1S/C9H11IN4O3/c1-16-8-6-7(12-9(10)13-8)14(4-11-6)5-17-3-2-15/h4,15H,2-3,5H2,1H3

InChIKey

DJEBOLCBNYGRJE-UHFFFAOYSA-N

Compound name

2-[(2-iodo-6-methoxypurin-9-yl)methoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 349.98758 Da
Monoisotopic Mass: 0.2
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]+	350.99486	153.9
[M+Na]+	372.97680	158.2
[M-H]-	348.98030	146.1
[M+NH4]+	368.02140	164.1
[M+K]+	388.95074	161.2
[M+H-H2O]+	332.98484	142.1
[M+HCOO]-	394.98578	169.2
[M+CH3COO]-	409.00143	197.5
[M+Na-2H]-	370.96225	149.1
[M]+	349.98703	157.5
[M]-	349.98813	157.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.