CID 15954373

Chembl37391

Structural Information

Molecular Formula

C₈H₁₃N₇O

SMILES

C1=NC2=C(N=C(N=C2N1COCCN)N)N

InChI

InChI=1S/C8H13N7O/c9-1-2-16-4-15-3-12-5-6(10)13-8(11)14-7(5)15/h3H,1-2,4,9H2,(H4,10,11,13,14)

InChIKey

OYYXWKLLEWLQDV-UHFFFAOYSA-N

Compound name

9-(2-aminoethoxymethyl)purine-2,6-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 223.11816 Da
Monoisotopic Mass: -1.7
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]+	224.12544	145.7
[M+Na]+	246.10738	156.2
[M-H]-	222.11088	145.2
[M+NH4]+	241.15198	160.6
[M+K]+	262.08132	152.5
[M+H-H2O]+	206.11542	136.8
[M+HCOO]-	268.11636	169.0
[M+CH3COO]-	282.13201	195.7
[M+Na-2H]-	244.09283	152.7
[M]+	223.11761	146.0
[M]-	223.11871	146.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.