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

literature stripe

Patent stripe

patents stripe