CID 488934

7-((2-hydroxyethoxy)methyl)adenine

Structural Information

Molecular Formula

C₈H₁₁N₅O₂

SMILES

C1=NC(=C2C(=N1)N=CN2COCCO)N

InChI

InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)12-4-13(6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)

InChIKey

UNHDLQCUCJXTBL-UHFFFAOYSA-N

Compound name

2-[(6-aminopurin-7-yl)methoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 209.09128 Da
Monoisotopic Mass: -1.1
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]+	210.098556	142.6
[M+Na]+	232.080498	153.3
[M-H]-	208.084004	141.0
[M+NH4]+	227.125103	158.0
[M+K]+	248.054438	149.9
[M+H-H2O]+	192.088540	134.0
[M+HCOO]-	254.089481	163.6
[M+CH3COO]-	268.105131	184.9
[M+Na-2H]-	230.065946	150.4
[M]+	209.09073142	145.3
[M]-	209.09182858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe