CID 135463625

9-(3-fluoro-3-hydroxymethyl-cyclopentyl)-1,9-dihydro-purin-6-one

Structural Information

Molecular Formula
C11H13FN4O2
SMILES
C1C[C@](C[C@H]1N2C=NC3=C2N=CNC3=O)(CO)F
InChI
InChI=1S/C11H13FN4O2/c12-11(4-17)2-1-7(3-11)16-6-15-8-9(16)13-5-14-10(8)18/h5-7,17H,1-4H2,(H,13,14,18)/t7-,11-/m0/s1
InChIKey
ZVEAUIFRHXWSPJ-CPCISQLKSA-N
Compound name
9-[(1S,3S)-3-fluoro-3-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.10225 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10953 152.3
[M+Na]+ 275.09147 163.4
[M-H]- 251.09497 152.2
[M+NH4]+ 270.13607 169.4
[M+K]+ 291.06541 158.3
[M+H-H2O]+ 235.09951 143.4
[M+HCOO]- 297.10045 169.0
[M+CH3COO]- 311.11610 163.7
[M+Na-2H]- 273.07692 155.6
[M]+ 252.10170 150.5
[M]- 252.10280 150.5
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.