CID 1565638

Brn 5608559

Structural Information

Molecular Formula
C13H13BrN2O5S
SMILES
CCCOC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C13H13BrN2O5S/c1-2-7-21-9-3-5-10(6-4-9)22(19,20)16-8-11(14)12(17)15-13(16)18/h3-6,8H,2,7H2,1H3,(H,15,17,18)
InChIKey
KDYGQGXSXKSUEN-UHFFFAOYSA-N
Compound name
5-bromo-1-(4-propoxyphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

387.97287 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.98015 163.8
[M+Na]+ 410.96209 177.2
[M-H]- 386.96559 170.2
[M+NH4]+ 406.00669 176.9
[M+K]+ 426.93603 164.1
[M+H-H2O]+ 370.97013 162.5
[M+HCOO]- 432.97107 177.5
[M+CH3COO]- 446.98672 207.1
[M+Na-2H]- 408.94754 169.5
[M]+ 387.97232 187.4
[M]- 387.97342 187.4
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.