CID 6482246

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

Structural Information

Molecular Formula
C13H16ClFN2O6
SMILES
CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C(CCl)F
InChI
InChI=1S/C13H16ClFN2O6/c1-6(19)22-9-2-11(23-10(9)5-18)17-4-7(8(15)3-14)12(20)16-13(17)21/h4,8-11,18H,2-3,5H2,1H3,(H,16,20,21)/t8?,9-,10+,11+/m0/s1
InChIKey
UTZVJDYDCXKNRV-NVEZCULWSA-N
Compound name
[(2R,3S,5R)-5-[5-(2-chloro-1-fluoroethyl)-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

350.06808 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07536 171.4
[M+Na]+ 373.05730 180.3
[M-H]- 349.06080 172.9
[M+NH4]+ 368.10190 182.0
[M+K]+ 389.03124 176.9
[M+H-H2O]+ 333.06534 164.0
[M+HCOO]- 395.06628 181.5
[M+CH3COO]- 409.08193 204.6
[M+Na-2H]- 371.04275 169.0
[M]+ 350.06753 174.2
[M]- 350.06863 174.2
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.