CID 102123094

Ns00117118

Structural Information

Molecular Formula
C13H14N4O3
SMILES
CC1=NC2=C(N1C)C(=O)N(C(=O)N2CC3=CC=CO3)C
InChI
InChI=1S/C13H14N4O3/c1-8-14-11-10(15(8)2)12(18)16(3)13(19)17(11)7-9-5-4-6-20-9/h4-6H,7H2,1-3H3
InChIKey
VACPENDPPYPFPY-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethyl)-1,7,8-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1066 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.11388 160.0
[M+Na]+ 297.09582 175.0
[M-H]- 273.09932 165.7
[M+NH4]+ 292.14042 175.2
[M+K]+ 313.06976 171.6
[M+H-H2O]+ 257.10386 152.1
[M+HCOO]- 319.10480 182.0
[M+CH3COO]- 333.12045 174.0
[M+Na-2H]- 295.08127 162.5
[M]+ 274.10605 168.4
[M]- 274.10715 168.4
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.