CID 6450919

95740-15-1

Structural Information

Molecular Formula
C11H13FIN3O4
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)/C=C/I
InChI
InChI=1S/C11H13FIN3O4/c12-7-8(18)6(4-17)20-10(7)16-3-5(1-2-13)9(14)15-11(16)19/h1-3,6-8,10,17-18H,4H2,(H2,14,15,19)/b2-1+/t6-,7+,8-,10-/m1/s1
InChIKey
KSNYIKXEJILSFV-TUSGKMHUSA-N
Compound name
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.99347 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.00075 174.2
[M+Na]+ 419.98269 176.5
[M-H]- 395.98619 168.7
[M+NH4]+ 415.02729 181.7
[M+K]+ 435.95663 178.5
[M+H-H2O]+ 379.99073 162.4
[M+HCOO]- 441.99167 186.1
[M+CH3COO]- 456.00732 205.6
[M+Na-2H]- 417.96814 161.4
[M]+ 396.99292 169.4
[M]- 396.99402 169.4
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.