CID 1522

2-(pyrido[1,2-e]purin-4-yl)amino-ethanol

Structural Information

Molecular Formula

C₁₁H₁₁N₅O

SMILES

C1=CC2=NC3=C(N=CN=C3N2C=C1)NCCO

InChI

InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)

InChIKey

QBILBVYKWQWDQJ-UHFFFAOYSA-N

Compound name

2-(purino[9,8-a]pyridin-4-ylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 229.09636 Da
Monoisotopic Mass: 1.4
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]+	230.103636	147.8
[M+Na]+	252.085578	158.7
[M-H]-	228.089084	147.5
[M+NH4]+	247.130183	163.6
[M+K]+	268.059518	153.5
[M+H-H2O]+	212.093620	138.8
[M+HCOO]-	274.094561	168.0
[M+CH3COO]-	288.110211	159.7
[M+Na-2H]-	250.071026	158.1
[M]+	229.09581142	150.0
[M]-	229.09690858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe