CID 5276665

Chembl189057

Structural Information

Molecular Formula
C12H11BrN2O2
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16,17)
InChIKey
PCEMNJLLHJFLAF-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

294.0004 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.007676 152.3
[M+Na]+ 316.989618 165.9
[M-H]- 292.993124 158.6
[M+NH4]+ 312.034223 168.7
[M+K]+ 332.963558 152.9
[M+H-H2O]+ 276.997660 150.8
[M+HCOO]- 338.998601 171.5
[M+CH3COO]- 353.014251 195.7
[M+Na-2H]- 314.975066 159.2
[M]+ 293.99985142 171.5
[M]- 294.00094858 171.5
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