CID 6439190

Ent-16

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+/m0/s1
InChIKey
KAVDAMFOTJIBCK-XSHPSBQMSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

28
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 164.4
[M+Na]+ 353.01072 176.0
[M-H]- 329.01422 167.8
[M+NH4]+ 348.05532 179.7
[M+K]+ 368.98466 162.4
[M+H-H2O]+ 313.01876 163.4
[M+HCOO]- 375.01970 179.3
[M+CH3COO]- 389.03535 195.8
[M+Na-2H]- 350.99617 165.3
[M]+ 330.02095 180.3
[M]- 330.02205 180.3
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.