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

8
Annotation Hits: 72
References: 26294
Patents: 260.01605 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe