CID 12134013

21874-61-3

Structural Information

Molecular Formula

C₆H₅BrN₂O₃

SMILES

COC(=O)C1=NC(=CNC1=O)Br

InChI

InChI=1S/C6H5BrN2O3/c1-12-6(11)4-5(10)8-2-3(7)9-4/h2H,1H3,(H,8,10)

InChIKey

HHFMFCVOODVACN-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-oxo-1H-pyrazine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 231.94835 Da
Monoisotopic Mass: 0.5
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]+	232.955626	133.2
[M+Na]+	254.937568	146.3
[M-H]-	230.941074	136.4
[M+NH4]+	249.982173	151.8
[M+K]+	270.911508	135.7
[M+H-H2O]+	214.945610	132.7
[M+HCOO]-	276.946551	152.4
[M+CH3COO]-	290.962201	182.6
[M+Na-2H]-	252.923016	141.2
[M]+	231.94780142	152.7
[M]-	231.94889858	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe