CID 946354

476481-19-3

Structural Information

Molecular Formula
C12H13N5O3
SMILES
CN1C2=C(N=C1NCC3=CC=CO3)N(C(=O)NC2=O)C
InChI
InChI=1S/C12H13N5O3/c1-16-8-9(17(2)12(19)15-10(8)18)14-11(16)13-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,13,14)(H,15,18,19)
InChIKey
XZSSKYQDRJNPGW-UHFFFAOYSA-N
Compound name
8-(furan-2-ylmethylamino)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.10184 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10912 159.8
[M+Na]+ 298.09106 172.9
[M-H]- 274.09456 164.1
[M+NH4]+ 293.13566 173.6
[M+K]+ 314.06500 168.9
[M+H-H2O]+ 258.09910 151.6
[M+HCOO]- 320.10004 181.7
[M+CH3COO]- 334.11569 172.6
[M+Na-2H]- 296.07651 163.9
[M]+ 275.10129 165.0
[M]- 275.10239 165.0
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.