CID 94877

5,5-dibromobarbituric acid

Structural Information

Molecular Formula

C₄H₂Br₂N₂O₃

SMILES

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

InChI

InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)

InChIKey

AMATXUCYHHHHHB-UHFFFAOYSA-N

Compound name

5,5-dibromo-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 524
Patents: 283.84323 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]+	284.85051	126.2
[M+Na]+	306.83245	137.6
[M-H]-	282.83595	129.2
[M+NH4]+	301.87705	144.2
[M+K]+	322.80639	121.8
[M+H-H2O]+	266.84049	135.3
[M+HCOO]-	328.84143	137.6
[M+CH3COO]-	342.85708	194.7
[M+Na-2H]-	304.81790	133.9
[M]+	283.84268	156.6
[M]-	283.84378	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe