CID 6324367

30825-88-8

Structural Information

Molecular Formula

C₆H₅BrN₂O₄

SMILES

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

InChI

InChI=1S/C6H5BrN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)

InChIKey

UJCPEPQYSPRWGU-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2,4-dioxo-1H-pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.94327 Da
Monoisotopic Mass: 0.0
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]+	248.95055	134.9
[M+Na]+	270.93249	148.4
[M-H]-	246.93599	137.1
[M+NH4]+	265.97709	152.3
[M+K]+	286.90643	136.8
[M+H-H2O]+	230.94053	134.4
[M+HCOO]-	292.94147	152.9
[M+CH3COO]-	306.95712	182.8
[M+Na-2H]-	268.91794	141.7
[M]+	247.94272	153.6
[M]-	247.94382	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe