CID 135449026

91702-61-3

Structural Information

Molecular Formula
C8H11N5O3
SMILES
C1=NC2=C(N1COCCO)C(=O)NC(=N2)N
InChI
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)13(3-10-6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
InChIKey
ZEJSSOYUBQMVHC-UHFFFAOYSA-N
Compound name
2-amino-7-(2-hydroxyethoxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

225.08618 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.093456 146.0
[M+Na]+ 248.075398 157.2
[M-H]- 224.078904 143.5
[M+NH4]+ 243.120003 160.2
[M+K]+ 264.049338 152.9
[M+H-H2O]+ 208.083440 137.9
[M+HCOO]- 270.084381 165.8
[M+CH3COO]- 284.100031 185.3
[M+Na-2H]- 246.060846 152.6
[M]+ 225.08563142 147.9
[M]- 225.08672858 147.9
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