CID 515107

5'-sh-fiac

Structural Information

Molecular Formula
C9H11FIN3O3S
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CS)O)F)N)I
InChI
InChI=1S/C9H11FIN3O3S/c10-5-6(15)4(2-18)17-8(5)14-1-3(11)7(12)13-9(14)16/h1,4-6,8,15,18H,2H2,(H2,12,13,16)/t4-,5+,6-,8-/m1/s1
InChIKey
PLUYXMZFGCAPJB-BYPJNBLXSA-N
Compound name
4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.955 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.96228 167.7
[M+Na]+ 409.94422 171.3
[M-H]- 385.94772 163.8
[M+NH4]+ 404.98882 177.1
[M+K]+ 425.91816 173.6
[M+H-H2O]+ 369.95226 156.7
[M+HCOO]- 431.95320 176.8
[M+CH3COO]- 445.96885 204.6
[M+Na-2H]- 407.92967 154.0
[M]+ 386.95445 165.6
[M]- 386.95555 165.6
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

No patent data available for this compound.