CID 15957682

Chembl3250880

Structural Information

Molecular Formula
C9H13N5O2
SMILES
CNC1=C2C(=NC=N1)N(C=N2)CC(CO)O
InChI
InChI=1S/C9H13N5O2/c1-10-8-7-9(12-4-11-8)14(5-13-7)2-6(16)3-15/h4-6,15-16H,2-3H2,1H3,(H,10,11,12)
InChIKey
CEXTXGSEGJZILR-UHFFFAOYSA-N
Compound name
3-[6-(methylamino)purin-9-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

223.10692 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 147.8
[M+Na]+ 246.09614 157.3
[M-H]- 222.09964 145.4
[M+NH4]+ 241.14074 162.2
[M+K]+ 262.07008 153.7
[M+H-H2O]+ 206.10418 139.5
[M+HCOO]- 268.10512 166.7
[M+CH3COO]- 282.12077 186.9
[M+Na-2H]- 244.08159 154.6
[M]+ 223.10637 149.4
[M]- 223.10747 149.4
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

No patent data available for this compound.