CID 100423

58028-68-5

Structural Information

Molecular Formula

C₁₀H₆N₁₀O₂

SMILES

C1=NC2=C(C(=N1)N=NC3=NC=NC4=C3NC(=O)N4)NC(=O)N2

InChI

InChI=1S/C10H6N10O2/c21-9-15-3-5(17-9)11-1-13-7(3)19-20-8-4-6(12-2-14-8)18-10(22)16-4/h1-2H,(H2,11,13,15,17,21)(H2,12,14,16,18,22)

InChIKey

KCUOBBOOWPELKQ-UHFFFAOYSA-N

Compound name

6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 298.0675 Da
Monoisotopic Mass: -1.1
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]+	299.07478	162.9
[M+Na]+	321.05672	177.2
[M-H]-	297.06022	162.7
[M+NH4]+	316.10132	171.3
[M+K]+	337.03066	168.9
[M+H-H2O]+	281.06476	153.1
[M+HCOO]-	343.06570	181.5
[M+CH3COO]-	357.08135	173.1
[M+Na-2H]-	319.04217	172.1
[M]+	298.06695	164.4
[M]-	298.06805	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe