CID 479269

1-[(2r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-chloro-1,3-dihydropyrimidine-2,4-dione

Structural Information

Molecular Formula
C9H11ClN2O5S
SMILES
C1=C(C(=O)NC(=O)N1[C@@H]2[C@@H]([C@H]([C@@H](S2)CO)O)O)Cl
InChI
InChI=1S/C9H11ClN2O5S/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6+,8-/m0/s1
InChIKey
BFTAOWMUSQIOQZ-FEEAIGFJSA-N
Compound name
5-chloro-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.00772 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.01500 158.1
[M+Na]+ 316.99694 168.8
[M-H]- 293.00044 158.5
[M+NH4]+ 312.04154 172.1
[M+K]+ 332.97088 162.4
[M+H-H2O]+ 277.00498 153.6
[M+HCOO]- 339.00592 165.1
[M+CH3COO]- 353.02157 187.7
[M+Na-2H]- 314.98239 155.5
[M]+ 294.00717 159.4
[M]- 294.00827 159.4
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.