CID 5276659

1-benzyl-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H9BrN2O2
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C11H9BrN2O2/c12-9-7-14(11(16)13-10(9)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,15,16)
InChIKey
NYNOBRTYKCVRJN-UHFFFAOYSA-N
Compound name
1-benzyl-5-bromopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

274
Patents

279.98474 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.99202 147.9
[M+Na]+ 302.97396 161.2
[M-H]- 278.97746 154.0
[M+NH4]+ 298.01856 164.6
[M+K]+ 318.94790 148.4
[M+H-H2O]+ 262.98200 146.6
[M+HCOO]- 324.98294 167.6
[M+CH3COO]- 338.99859 191.8
[M+Na-2H]- 300.95941 156.1
[M]+ 279.98419 166.5
[M]- 279.98529 166.5
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