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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.113876	160.0
[M+Na]+	297.095818	175.0
[M-H]-	273.099324	165.7
[M+NH4]+	292.140423	175.2
[M+K]+	313.069758	171.6
[M+H-H2O]+	257.103860	152.1
[M+HCOO]-	319.104801	182.0
[M+CH3COO]-	333.120451	174.0
[M+Na-2H]-	295.081266	162.5
[M]+	274.10605142	168.4
[M]-	274.10714858	168.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.