CID 208333

Brn 0888701

Structural Information

Molecular Formula
C13H13BrN2O3
SMILES
CC1=C(C(=O)N(C(=O)N1C2=CC=C(C=C2)OC)C)Br
InChI
InChI=1S/C13H13BrN2O3/c1-8-11(14)12(17)15(2)13(18)16(8)9-4-6-10(19-3)7-5-9/h4-7H,1-3H3
InChIKey
FHRLTWGKGJQEQG-UHFFFAOYSA-N
Compound name
5-bromo-1-(4-methoxyphenyl)-3,6-dimethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.01096 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.01824 157.4
[M+Na]+ 347.00018 172.6
[M-H]- 323.00368 165.6
[M+NH4]+ 342.04478 173.8
[M+K]+ 362.97412 160.9
[M+H-H2O]+ 307.00822 155.6
[M+HCOO]- 369.00916 177.9
[M+CH3COO]- 383.02481 205.1
[M+Na-2H]- 344.98563 163.0
[M]+ 324.01041 180.7
[M]- 324.01151 180.7
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.