CID 483945

5-chloro-2'-deoxy-4'-thiouridine

Structural Information

Molecular Formula
C9H11ClN2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)Cl)CO)O
InChI
InChI=1S/C9H11ClN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
InChIKey
GYSHEQSCWHBMQF-RRKCRQDMSA-N
Compound name
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

278.01282 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.02010 155.5
[M+Na]+ 301.00204 166.2
[M-H]- 277.00554 156.9
[M+NH4]+ 296.04664 170.7
[M+K]+ 316.97598 159.9
[M+H-H2O]+ 261.01008 150.5
[M+HCOO]- 323.01102 163.8
[M+CH3COO]- 337.02667 186.2
[M+Na-2H]- 298.98749 153.7
[M]+ 278.01227 156.8
[M]- 278.01337 156.8
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

patents stripe