CID 135469331

91898-00-9

Structural Information

Molecular Formula
C8H12N6O3
SMILES
C(COCN1C2=C(C(=O)NC(=N2)N)N=C1N)O
InChI
InChI=1S/C8H12N6O3/c9-7-12-5-4(6(16)13-7)11-8(10)14(5)3-17-2-1-15/h15H,1-3H2,(H2,10,11)(H3,9,12,13,16)
InChIKey
IHTYDYPDLDLGCD-UHFFFAOYSA-N
Compound name
2,8-diamino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

240.09709 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10437 149.8
[M+Na]+ 263.08631 161.0
[M-H]- 239.08981 147.4
[M+NH4]+ 258.13091 163.1
[M+K]+ 279.06025 156.4
[M+H-H2O]+ 223.09435 141.7
[M+HCOO]- 285.09529 170.0
[M+CH3COO]- 299.11094 191.5
[M+Na-2H]- 261.07176 155.3
[M]+ 240.09654 150.5
[M]- 240.09764 150.5
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