CID 135412808

Schembl8219496

Structural Information

Molecular Formula
C10H12FN5O3S
SMILES
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](S3)CO)O)F)N=C(NC2=O)N
InChI
InChI=1S/C10H12FN5O3S/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4+,6-,9-/m1/s1
InChIKey
ICRDSLKBARULFR-AYQXTPAHSA-N
Compound name
2-amino-9-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

301.06448 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07176 162.4
[M+Na]+ 324.05370 174.5
[M-H]- 300.05720 161.7
[M+NH4]+ 319.09830 175.9
[M+K]+ 340.02764 168.3
[M+H-H2O]+ 284.06174 155.6
[M+HCOO]- 346.06268 173.7
[M+CH3COO]- 360.07833 172.7
[M+Na-2H]- 322.03915 160.2
[M]+ 301.06393 162.1
[M]- 301.06503 162.1
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