CID 135429910

84222-50-4

Structural Information

Molecular Formula
C9H13N5O4
SMILES
C1=NC2=C(N1COC(CO)CO)C(=O)NC(=N2)N
InChI
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)14(3-11-7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKey
NSYYAKAGSCRHJK-UHFFFAOYSA-N
Compound name
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

255.09676 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10404 153.3
[M+Na]+ 278.08598 163.0
[M-H]- 254.08948 149.6
[M+NH4]+ 273.13058 165.4
[M+K]+ 294.05992 159.0
[M+H-H2O]+ 238.09402 145.3
[M+HCOO]- 300.09496 170.5
[M+CH3COO]- 314.11061 189.3
[M+Na-2H]- 276.07143 158.0
[M]+ 255.09621 154.6
[M]- 255.09731 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe