CID 6450918

95740-14-0

Structural Information

Molecular Formula
C11H13BrFN3O4
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)/C=C/Br
InChI
InChI=1S/C11H13BrFN3O4/c12-2-1-5-3-16(11(19)15-9(5)14)10-7(13)8(18)6(4-17)20-10/h1-3,6-8,10,17-18H,4H2,(H2,14,15,19)/b2-1+/t6-,7+,8-,10-/m1/s1
InChIKey
XTLZAFARYBKQJW-TUSGKMHUSA-N
Compound name
4-amino-5-[(E)-2-bromoethenyl]-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.00735 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.01463 169.4
[M+Na]+ 371.99657 181.5
[M-H]- 348.00007 173.3
[M+NH4]+ 367.04117 183.0
[M+K]+ 387.97051 169.1
[M+H-H2O]+ 332.00461 166.7
[M+HCOO]- 394.00555 184.2
[M+CH3COO]- 408.02120 204.2
[M+Na-2H]- 369.98202 169.9
[M]+ 349.00680 185.6
[M]- 349.00790 185.6
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.