CID 73276

6327-97-5

Structural Information

Molecular Formula

C₅H₅BrN₂O₂

SMILES

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

InChI

InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)

InChIKey

PIVKLKRNXWUHSD-UHFFFAOYSA-N

Compound name

5-bromo-1-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 37
Patents: 203.95345 Da
Monoisotopic Mass: 0.1
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]+	204.96073	125.7
[M+Na]+	226.94267	140.5
[M-H]-	202.94617	129.4
[M+NH4]+	221.98727	145.8
[M+K]+	242.91661	129.1
[M+H-H2O]+	186.95071	125.8
[M+HCOO]-	248.95165	145.9
[M+CH3COO]-	262.96730	178.8
[M+Na-2H]-	224.92812	134.7
[M]+	203.95290	144.6
[M]-	203.95400	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe