CID 9411

Bromacil

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CCC(C)N1C(=O)C(=C(NC1=O)C)Br
InChI
InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
InChIKey
CTSLUCNDVMMDHG-UHFFFAOYSA-N
Compound name
5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

72
References

27804
Patents

260.01605 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02333 143.4
[M+Na]+ 283.00527 157.2
[M-H]- 259.00877 146.9
[M+NH4]+ 278.04987 161.6
[M+K]+ 298.97921 145.3
[M+H-H2O]+ 243.01331 142.9
[M+HCOO]- 305.01425 161.4
[M+CH3COO]- 319.02990 192.1
[M+Na-2H]- 280.99072 148.5
[M]+ 260.01550 163.4
[M]- 260.01660 163.4
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.