CID 255450

4244-47-7

Structural Information

Molecular Formula

C₈H₉N₅O₂

SMILES

C1=NC(=C2C(=N1)N(C=N2)CCC(=O)O)N

InChI

InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)

InChIKey

QXAYJKFBMWMARF-UHFFFAOYSA-N

Compound name

3-(6-aminopurin-9-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 54
Patents: 207.07562 Da
Monoisotopic Mass: -0.7
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]+	208.08290	142.1
[M+Na]+	230.06484	153.4
[M+NH4]+	225.10944	147.5
[M+K]+	246.03878	151.5
[M-H]-	206.06834	140.7
[M+Na-2H]-	228.05029	146.5
[M]+	207.07507	142.8
[M]-	207.07617	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe