CID 14257959

Chembl3250900

Structural Information

Molecular Formula
C9H13N5O2
SMILES
COCC(CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C9H13N5O2/c1-16-3-6(15)2-14-5-13-7-8(10)11-4-12-9(7)14/h4-6,15H,2-3H2,1H3,(H2,10,11,12)
InChIKey
LFGHECVXZLSMFJ-UHFFFAOYSA-N
Compound name
1-(6-aminopurin-9-yl)-3-methoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

223.10692 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 147.7
[M+Na]+ 246.09614 157.7
[M-H]- 222.09964 146.2
[M+NH4]+ 241.14074 162.6
[M+K]+ 262.07008 154.6
[M+H-H2O]+ 206.10418 139.2
[M+HCOO]- 268.10512 167.4
[M+CH3COO]- 282.12077 188.7
[M+Na-2H]- 244.08159 153.9
[M]+ 223.10637 150.2
[M]- 223.10747 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe