CID 15957686

(rs)-9-(2,3-dihydroxypropyl)adenine n-oxide

Structural Information

Molecular Formula
C8H12N5O3
SMILES
C1=NC2=C(N1CC(CO)O)N=C[N+](=C2N)O
InChI
InChI=1S/C8H11N5O3/c9-7-6-8(11-4-13(7)16)12(3-10-6)1-5(15)2-14/h3-5,9,14-16H,1-2H2/p+1
InChIKey
URVBPVHFARTPAD-UHFFFAOYSA-O
Compound name
3-(6-amino-1-hydroxypurin-1-ium-9-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

226.09401 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10129 146.1
[M+Na]+ 249.08323 156.0
[M-H]- 225.08673 142.9
[M+NH4]+ 244.12783 159.3
[M+K]+ 265.05717 146.7
[M+H-H2O]+ 209.09127 141.2
[M+HCOO]- 271.09221 163.0
[M+CH3COO]- 285.10786 177.4
[M+Na-2H]- 247.06868 154.2
[M]+ 226.09346 145.0
[M]- 226.09456 145.0
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

No patent data available for this compound.