CID 5355246

72308-52-2

Structural Information

Molecular Formula
C5H6N6O
SMILES
C12=C(N=C(N=C1NC(=O)N2)N)N
InChI
InChI=1S/C5H6N6O/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)
InChIKey
LREVGBUCKQNOFO-UHFFFAOYSA-N
Compound name
2,6-diamino-7,9-dihydropurin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

47
Patents

166.0603 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.067576 131.2
[M+Na]+ 189.049518 143.4
[M-H]- 165.053024 128.9
[M+NH4]+ 184.094123 147.5
[M+K]+ 205.023458 138.3
[M+H-H2O]+ 149.057560 123.9
[M+HCOO]- 211.058501 152.2
[M+CH3COO]- 225.074151 143.8
[M+Na-2H]- 187.034966 138.9
[M]+ 166.05975142 127.8
[M]- 166.06084858 127.8
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