CID 357028

Nsc614631

Structural Information

Molecular Formula

C₈H₁₁N₅O₂

SMILES

C1=C2C(=NC(=N1)N)N=CN2CC(CO)O

InChI

InChI=1S/C8H11N5O2/c9-8-10-1-6-7(12-8)11-4-13(6)2-5(15)3-14/h1,4-5,14-15H,2-3H2,(H2,9,10,12)

InChIKey

UVIJFWQTFYISII-UHFFFAOYSA-N

Compound name

3-(2-aminopurin-7-yl)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 209.09128 Da
Monoisotopic Mass: -1.7
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]+	210.098556	143.7
[M+Na]+	232.080498	153.7
[M-H]-	208.084004	141.0
[M+NH4]+	227.125103	158.4
[M+K]+	248.054438	150.0
[M+H-H2O]+	192.088540	135.6
[M+HCOO]-	254.089481	162.2
[M+CH3COO]-	268.105131	183.4
[M+Na-2H]-	230.065946	149.9
[M]+	209.09073142	144.0
[M]-	209.09182858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.