CID 3064716

Brn 5604566

Structural Information

Molecular Formula
C12H11BrN2O5S
SMILES
CCOC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C12H11BrN2O5S/c1-2-20-8-3-5-9(6-4-8)21(18,19)15-7-10(13)11(16)14-12(15)17/h3-7H,2H2,1H3,(H,14,16,17)
InChIKey
VDOHJNLJKGCWOT-UHFFFAOYSA-N
Compound name
5-bromo-1-(4-ethoxyphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.9572 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.96448 159.5
[M+Na]+ 396.94642 173.4
[M-H]- 372.94992 166.1
[M+NH4]+ 391.99102 173.1
[M+K]+ 412.92036 160.4
[M+H-H2O]+ 356.95446 158.4
[M+HCOO]- 418.95540 173.5
[M+CH3COO]- 432.97105 204.3
[M+Na-2H]- 394.93187 165.7
[M]+ 373.95665 182.8
[M]- 373.95775 182.8
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.