CID 92268

2,8-dihydroxyadenine

Structural Information

Molecular Formula

C₅H₅N₅O₂

SMILES

C12=C(NC(=O)N=C1NC(=O)N2)N

InChI

InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)

InChIKey

XFBOJHLYDJZYSP-UHFFFAOYSA-N

Compound name

6-amino-7,9-dihydro-1H-purine-2,8-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 183
References: 2036
Patents: 167.04433 Da
Monoisotopic Mass: -1.9
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]+	168.05161	130.0
[M+Na]+	190.03355	141.6
[M+NH4]+	185.07815	135.0
[M+K]+	206.00749	140.2
[M-H]-	166.03705	127.6
[M+Na-2H]-	188.01900	133.8
[M]+	167.04378	130.4
[M]-	167.04488	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe