CID 15539917

Methyl 2-(6-amino-9h-purin-9-yl)acetate

Structural Information

Molecular Formula

C₈H₉N₅O₂

SMILES

COC(=O)CN1C=NC2=C(N=CN=C21)N

InChI

InChI=1S/C8H9N5O2/c1-15-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-4H,2H2,1H3,(H2,9,10,11)

InChIKey

JKGRBHZVHXQFQH-UHFFFAOYSA-N

Compound name

methyl 2-(6-aminopurin-9-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 207.07562 Da
Monoisotopic Mass: -0.1
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]+	208.08290	142.4
[M+Na]+	230.06484	153.6
[M-H]-	206.06834	142.4
[M+NH4]+	225.10944	158.6
[M+K]+	246.03878	150.9
[M+H-H2O]+	190.07288	133.8
[M+HCOO]-	252.07382	164.1
[M+CH3COO]-	266.08947	186.7
[M+Na-2H]-	228.05029	149.5
[M]+	207.07507	145.5
[M]-	207.07617	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe