CID 12486327

Chembl3250901

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₂

SMILES

COCC(CN1C=NC2=C(N=CN=C21)N)OC

InChI

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

InChIKey

LKJGJYJCYBQOKU-UHFFFAOYSA-N

Compound name

9-(2,3-dimethoxypropyl)purin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 237.12257 Da
Monoisotopic Mass: -0.4
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]+	238.12985	151.9
[M+Na]+	260.11179	161.8
[M-H]-	236.11529	151.5
[M+NH4]+	255.15639	166.8
[M+K]+	276.08573	159.3
[M+H-H2O]+	220.11983	142.8
[M+HCOO]-	282.12077	172.7
[M+CH3COO]-	296.13642	194.1
[M+Na-2H]-	258.09724	158.0
[M]+	237.12202	156.4
[M]-	237.12312	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe