CID 154699821

Ns00117551

Structural Information

Molecular Formula
C12H12N4O4
SMILES
CN1C(=O)C2=C(N=C(N2)CO)N(C1=O)CC3=CC=CO3
InChI
InChI=1S/C12H12N4O4/c1-15-11(18)9-10(14-8(6-17)13-9)16(12(15)19)5-7-3-2-4-20-7/h2-4,17H,5-6H2,1H3,(H,13,14)
InChIKey
NLBADGJGOKIEHT-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethyl)-8-(hydroxymethyl)-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.08585 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09313 158.8
[M+Na]+ 299.07507 172.2
[M-H]- 275.07857 161.8
[M+NH4]+ 294.11967 172.2
[M+K]+ 315.04901 168.1
[M+H-H2O]+ 259.08311 151.2
[M+HCOO]- 321.08405 178.4
[M+CH3COO]- 335.09970 171.4
[M+Na-2H]- 297.06052 161.9
[M]+ 276.08530 164.3
[M]- 276.08640 164.3
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

No patent data available for this compound.