CID 80578

6312-73-8

Structural Information

Molecular Formula

C₄H₄BrN₃O₂

SMILES

C1(=C(NC(=O)NC1=O)N)Br

InChI

InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)

InChIKey

FSLBEEVCUZFKRL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 40
Patents: 204.94868 Da
Monoisotopic Mass: -0.5
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]+	205.955956	127.5
[M+Na]+	227.937898	141.2
[M-H]-	203.941404	129.3
[M+NH4]+	222.982503	146.1
[M+K]+	243.911838	128.3
[M+H-H2O]+	187.945940	126.8
[M+HCOO]-	249.946881	146.7
[M+CH3COO]-	263.962531	177.8
[M+Na-2H]-	225.923346	135.5
[M]+	204.94813142	142.4
[M]-	204.94922858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe