CID 483946

5-bromo-2'-deoxy-4'-thiouridine

Structural Information

Molecular Formula
C9H11BrN2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O
InChI
InChI=1S/C9H11BrN2O4S/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
PQEKZSRSHRXMOS-RRKCRQDMSA-N
Compound name
5-bromo-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

3
References

11
Patents

321.96228 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.96956 151.8
[M+Na]+ 344.95150 164.8
[M-H]- 320.95500 155.9
[M+NH4]+ 339.99610 168.3
[M+K]+ 360.92544 151.5
[M+H-H2O]+ 304.95954 152.1
[M+HCOO]- 366.96048 163.0
[M+CH3COO]- 380.97613 192.2
[M+Na-2H]- 342.93695 152.6
[M]+ 321.96173 169.9
[M]- 321.96283 169.9
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