CID 135465380

Chembl290584

Structural Information

Molecular Formula
C10H16N6O3
SMILES
C1=NC2=C(N1COCCOCCN)N=C(NC2=O)N
InChI
InChI=1S/C10H16N6O3/c11-1-2-18-3-4-19-6-16-5-13-7-8(16)14-10(12)15-9(7)17/h5H,1-4,6,11H2,(H3,12,14,15,17)
InChIKey
PJEHCXHQVMNJLT-UHFFFAOYSA-N
Compound name
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.1284 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13568 156.4
[M+Na]+ 291.11762 166.2
[M-H]- 267.12112 154.6
[M+NH4]+ 286.16222 169.0
[M+K]+ 307.09156 162.1
[M+H-H2O]+ 251.12566 147.4
[M+HCOO]- 313.12660 177.6
[M+CH3COO]- 327.14225 198.3
[M+Na-2H]- 289.10307 162.4
[M]+ 268.12785 159.2
[M]- 268.12895 159.2
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

No patent data available for this compound.