CID 5279533

[(2r,3s,5r)-5-[5-[(e)-1-chloro-2-iodo-vinyl]-2,4-dioxo-pyrimidin-1-yl]-2-(hydroxymethyl)tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C13H14ClIN2O6
SMILES
CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)/C(=C\I)/Cl
InChI
InChI=1S/C13H14ClIN2O6/c1-6(19)22-9-2-11(23-10(9)5-18)17-4-7(8(14)3-15)12(20)16-13(17)21/h3-4,9-11,18H,2,5H2,1H3,(H,16,20,21)/b8-3+/t9-,10+,11+/m0/s1
InChIKey
XQIATTJBYWGRLF-JBKWNAHRSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-1-chloro-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.9585 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.96578 180.3
[M+Na]+ 478.94772 182.0
[M-H]- 454.95122 176.2
[M+NH4]+ 473.99232 186.4
[M+K]+ 494.92166 184.2
[M+H-H2O]+ 438.95576 170.2
[M+HCOO]- 500.95670 186.9
[M+CH3COO]- 514.97235 210.6
[M+Na-2H]- 476.93317 166.7
[M]+ 455.95795 180.6
[M]- 455.95905 180.6
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.