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

literature stripe

Patent stripe

patents stripe