CID 101172

13460-96-3

Structural Information

Molecular Formula
C10H14N4O4
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(CO)O
InChI
InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3
InChIKey
RRBSZTYIWIHPST-UHFFFAOYSA-N
Compound name
1-(2,3-dihydroxypropyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

14
Patents

254.1015 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10878 155.8
[M+Na]+ 277.09072 168.0
[M+NH4]+ 272.13532 159.7
[M+K]+ 293.06466 166.6
[M-H]- 253.09422 152.8
[M+Na-2H]- 275.07617 157.8
[M]+ 254.10095 156.2
[M]- 254.10205 156.2
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

patents stripe