CID 3005547

2'-deoxy-5-(2,2,-dichloro-1-hydroxyethyl)uridine

Structural Information

Molecular Formula
C11H14Cl2N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(C(Cl)Cl)O)CO)O
InChI
InChI=1S/C11H14Cl2N2O6/c12-9(13)8(18)4-2-15(11(20)14-10(4)19)7-1-5(17)6(3-16)21-7/h2,5-9,16-18H,1,3H2,(H,14,19,20)/t5-,6+,7+,8?/m0/s1
InChIKey
ACVIRVQJNLVKGZ-FWYCZPIQSA-N
Compound name
5-(2,2-dichloro-1-hydroxyethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0229 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.03018 165.9
[M+Na]+ 363.01212 174.5
[M-H]- 339.01562 165.9
[M+NH4]+ 358.05672 176.1
[M+K]+ 378.98606 170.0
[M+H-H2O]+ 323.02016 160.8
[M+HCOO]- 385.02110 169.6
[M+CH3COO]- 399.03675 197.6
[M+Na-2H]- 360.99757 163.6
[M]+ 340.02235 167.2
[M]- 340.02345 167.2
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.