CID 5466678

Nsc641031

Structural Information

Molecular Formula
C12H15BrN2O4
SMILES
C1[C@H](C[C@H]([C@H]1CO)O)N2C=C(C(=O)NC2=O)/C=C/Br
InChI
InChI=1S/C12H15BrN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8-,9-,10-/m1/s1
InChIKey
KAVDAMFOTJIBCK-YLTSPFDWSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(1R,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

330.0215 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02878 172.3
[M+Na]+ 353.01072 173.2
[M+NH4]+ 348.05532 173.4
[M+K]+ 368.98466 176.0
[M-H]- 329.01422 170.0
[M+Na-2H]- 350.99617 171.0
[M]+ 330.02095 170.1
[M]- 330.02205 170.1
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.