CID 5802

5-bromouracil

Structural Information

Molecular Formula

C₄H₃BrN₂O₂

SMILES

C1=C(C(=O)NC(=O)N1)Br

InChI

InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

InChIKey

LQLQRFGHAALLLE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 622
References: 60887
Patents: 189.93779 Da
Monoisotopic Mass: -0.2
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]+	190.94507	128.3
[M+Na]+	212.92701	132.0
[M+NH4]+	207.97161	131.6
[M+K]+	228.90095	133.3
[M-H]-	188.93051	126.4
[M+Na-2H]-	210.91246	131.3
[M]+	189.93724	126.9
[M]-	189.93834	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe