CID 135480723

Schembl60629

Structural Information

Molecular Formula
C9H12FN5O3
SMILES
C1=NC2=C(N1COC(CO)CF)N=C(NC2=O)N
InChI
InChI=1S/C9H12FN5O3/c10-1-5(2-16)18-4-15-3-12-6-7(15)13-9(11)14-8(6)17/h3,5,16H,1-2,4H2,(H3,11,13,14,17)
InChIKey
NNQXQVNIWUIGQN-UHFFFAOYSA-N
Compound name
2-amino-9-[(1-fluoro-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

163
Patents

257.0924 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09968 152.6
[M+Na]+ 280.08162 163.0
[M-H]- 256.08512 148.7
[M+NH4]+ 275.12622 165.4
[M+K]+ 296.05556 158.7
[M+H-H2O]+ 240.08966 143.5
[M+HCOO]- 302.09060 170.1
[M+CH3COO]- 316.10625 191.8
[M+Na-2H]- 278.06707 157.1
[M]+ 257.09185 153.2
[M]- 257.09295 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.