CID 135435058

Chembl3228661

Structural Information

Molecular Formula

C₁₀H₉N₅O

SMILES

C1=COC(=C1)CN2C=NC(=N)C3=C2N=CN3

InChI

InChI=1S/C10H9N5O/c11-9-8-10(13-5-12-8)15(6-14-9)4-7-2-1-3-16-7/h1-3,5-6,11H,4H2,(H,12,13)

InChIKey

RBSHLUOGXKSTTL-UHFFFAOYSA-N

Compound name

3-(furan-2-ylmethyl)-7H-purin-6-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 215.0807 Da
Monoisotopic Mass: 0.4
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]+	216.08798	142.8
[M+Na]+	238.06992	154.4
[M-H]-	214.07342	146.1
[M+NH4]+	233.11452	158.4
[M+K]+	254.04386	150.3
[M+H-H2O]+	198.07796	134.2
[M+HCOO]-	260.07890	165.0
[M+CH3COO]-	274.09455	155.9
[M+Na-2H]-	236.05537	150.2
[M]+	215.08015	144.1
[M]-	215.08125	144.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.