CID 14555962

Chembl3250881

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₂

SMILES

CN(C)C1=NC=NC2=C1N=CN2CC(CO)O

InChI

InChI=1S/C10H15N5O2/c1-14(2)9-8-10(12-5-11-9)15(6-13-8)3-7(17)4-16/h5-7,16-17H,3-4H2,1-2H3

InChIKey

WTTCXOAAHHJUDA-UHFFFAOYSA-N

Compound name

3-[6-(dimethylamino)purin-9-yl]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 237.12257 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]+	238.12985	152.4
[M+Na]+	260.11179	161.5
[M-H]-	236.11529	151.3
[M+NH4]+	255.15639	166.8
[M+K]+	276.08573	159.1
[M+H-H2O]+	220.11983	143.7
[M+HCOO]-	282.12077	171.3
[M+CH3COO]-	296.13642	193.2
[M+Na-2H]-	258.09724	157.9
[M]+	237.12202	155.5
[M]-	237.12312	155.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.