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

2148
Patents

167.04433 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.05161 131.1
[M+Na]+ 190.03355 143.8
[M-H]- 166.03705 127.8
[M+NH4]+ 185.07815 147.0
[M+K]+ 206.00749 138.1
[M+H-H2O]+ 150.04159 124.1
[M+HCOO]- 212.04253 150.4
[M+CH3COO]- 226.05818 143.5
[M+Na-2H]- 188.01900 138.5
[M]+ 167.04378 128.1
[M]- 167.04488 128.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe