CID 251705

7150-03-0

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

CN1C(=O)C(=C(NC1=O)N)Br

InChI

InChI=1S/C5H6BrN3O2/c1-9-4(10)2(6)3(7)8-5(9)11/h7H2,1H3,(H,8,11)

InChIKey

MCWBXSSDBPTWRX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 66
Patents: 218.96434 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]+	219.97162	130.7
[M+Na]+	241.95356	145.3
[M-H]-	217.95706	134.0
[M+NH4]+	236.99816	149.8
[M+K]+	257.92750	133.1
[M+H-H2O]+	201.96160	129.9
[M+HCOO]-	263.96254	151.1
[M+CH3COO]-	277.97819	184.1
[M+Na-2H]-	239.93901	138.0
[M]+	218.96379	148.1
[M]-	218.96489	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe