CID 151240

5-bromo-6-azauracil

Structural Information

Molecular Formula

C₃H₂BrN₃O₂

SMILES

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

InChI

InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)

InChIKey

VNTFEWXYAOATFA-UHFFFAOYSA-N

Compound name

6-bromo-2H-1,2,4-triazine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 217
Patents: 190.93304 Da
Monoisotopic Mass: 0.9
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]+	191.940316	122.0
[M+Na]+	213.922258	136.3
[M-H]-	189.925764	122.9
[M+NH4]+	208.966863	140.3
[M+K]+	229.896198	124.3
[M+H-H2O]+	173.930300	121.7
[M+HCOO]-	235.931241	140.2
[M+CH3COO]-	249.946891	172.4
[M+Na-2H]-	211.907706	132.2
[M]+	190.93249142	138.5
[M]-	190.93358858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe