CID 6478358

5-[(e)-2-bromovinyl]-1-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-thioxo-pyrimidin-4-one

Structural Information

Molecular Formula
C11H13BrN2O5S
SMILES
C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C/Br
InChI
InChI=1S/C11H13BrN2O5S/c12-2-1-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,20)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKey
AWRHISDYPCIZOM-HQNLTJAPSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.97287 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.98015 163.4
[M+Na]+ 386.96209 175.9
[M-H]- 362.96559 166.7
[M+NH4]+ 382.00669 176.5
[M+K]+ 402.93603 162.1
[M+H-H2O]+ 346.97013 163.5
[M+HCOO]- 408.97107 172.0
[M+CH3COO]- 422.98672 198.2
[M+Na-2H]- 384.94754 162.9
[M]+ 363.97232 181.9
[M]- 363.97342 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.