CID 135446902

Chembl350616

Structural Information

Molecular Formula
C9H12N4O4
SMILES
C1=NC2=C(C(=O)N1)N=CN2COC(CO)CO
InChI
InChI=1S/C9H12N4O4/c14-1-6(2-15)17-5-13-4-12-7-8(13)10-3-11-9(7)16/h3-4,6,14-15H,1-2,5H2,(H,10,11,16)
InChIKey
INKMBQHLIDNGHQ-UHFFFAOYSA-N
Compound name
9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

240.08586 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.09314 149.6
[M+Na]+ 263.07508 159.4
[M-H]- 239.07858 145.8
[M+NH4]+ 258.11968 162.7
[M+K]+ 279.04902 155.6
[M+H-H2O]+ 223.08312 141.6
[M+HCOO]- 285.08406 166.4
[M+CH3COO]- 299.09971 183.2
[M+Na-2H]- 261.06053 155.3
[M]+ 240.08531 152.1
[M]- 240.08641 152.1
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

No patent data available for this compound.