CID 23713

7286-76-2

Structural Information

Molecular Formula

C₉H₁₃BrN₂O₂

SMILES

CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Br

InChI

InChI=1S/C9H13BrN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)

InChIKey

BSWOMKORDXSSKG-UHFFFAOYSA-N

Compound name

5-bromo-3-tert-butyl-6-methyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 500
Patents: 260.01605 Da
Monoisotopic Mass: 0.4
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]+	261.023326	144.9
[M+Na]+	283.005268	159.4
[M-H]-	259.008774	148.7
[M+NH4]+	278.049873	163.4
[M+K]+	298.979208	147.5
[M+H-H2O]+	243.013310	145.0
[M+HCOO]-	305.014251	162.3
[M+CH3COO]-	319.029901	191.0
[M+Na-2H]-	280.990716	151.8
[M]+	260.01550142	164.9
[M]-	260.01659858	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe