CID 6438459

5-(2-bromovinyl)-2'-deoxy-4'-thiouridine

Structural Information

Molecular Formula
C11H13BrN2O4S
SMILES
C1C(C(SC1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O
InChI
InChI=1S/C11H13BrN2O4S/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+
InChIKey
MHIWAWLDGNOCRU-OWOJBTEDSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

30
Patents

347.97794 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.985216 159.6
[M+Na]+ 370.967158 172.1
[M-H]- 346.970664 163.4
[M+NH4]+ 366.011763 175.1
[M+K]+ 386.941098 157.8
[M+H-H2O]+ 330.975200 159.6
[M+HCOO]- 392.976141 170.4
[M+CH3COO]- 406.991791 196.5
[M+Na-2H]- 368.952606 159.5
[M]+ 347.97739142 177.6
[M]- 347.97848858 177.6
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