CID 6450944

5-brch=ch-ddu

Structural Information

Molecular Formula
C11H13BrN2O4
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)/C=C/Br
InChI
InChI=1S/C11H13BrN2O4/c12-4-3-7-5-14(11(17)13-10(7)16)9-2-1-8(6-15)18-9/h3-5,8-9,15H,1-2,6H2,(H,13,16,17)/b4-3+/t8-,9+/m0/s1
InChIKey
GNPJGARNDWVTPX-DXMIZCBPSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

316.00586 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.013136 160.3
[M+Na]+ 338.995078 172.1
[M-H]- 314.998584 165.4
[M+NH4]+ 334.039683 175.4
[M+K]+ 354.969018 160.3
[M+H-H2O]+ 299.003120 159.2
[M+HCOO]- 361.004061 176.1
[M+CH3COO]- 375.019711 194.1
[M+Na-2H]- 336.980526 163.4
[M]+ 316.00531142 177.9
[M]- 316.00640858 177.9
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