CID 25202617

Schembl24838577

Structural Information

Molecular Formula

C₅H₆N₄O₂

SMILES

C1NC2=C(C(=O)N1)NC(=O)N2

InChI

InChI=1S/C5H6N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h6H,1H2,(H,7,10)(H2,8,9,11)

InChIKey

UFOMXOFPHORATB-UHFFFAOYSA-N

Compound name

2,3,7,9-tetrahydro-1H-purine-6,8-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 154.04907 Da
Monoisotopic Mass: -1.3
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]+	155.05635	132.2
[M+Na]+	177.03829	141.4
[M-H]-	153.04179	126.3
[M+NH4]+	172.08289	147.9
[M+K]+	193.01223	136.0
[M+H-H2O]+	137.04633	125.3
[M+HCOO]-	199.04727	145.2
[M+CH3COO]-	213.06292	142.7
[M+Na-2H]-	175.02374	137.2
[M]+	154.04852	124.4
[M]-	154.04962	124.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe