CID 486084

Chembl26876

Structural Information

Molecular Formula
C9H12FN5O3
SMILES
C1=NC2=C(N1COC(CO)CO)N=C(N=C2F)N
InChI
InChI=1S/C9H12FN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,13,14)
InChIKey
RGJTWXUEUVUAMQ-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-fluoropurin-9-yl)methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

257.0924 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09968 152.9
[M+Na]+ 280.08162 163.1
[M-H]- 256.08512 149.1
[M+NH4]+ 275.12622 165.8
[M+K]+ 296.05556 159.4
[M+H-H2O]+ 240.08966 143.8
[M+HCOO]- 302.09060 170.2
[M+CH3COO]- 316.10625 192.5
[M+Na-2H]- 278.06707 157.5
[M]+ 257.09185 154.3
[M]- 257.09295 154.3
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