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: 53
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]+	232.95563	133.2
[M+Na]+	254.93757	146.3
[M-H]-	230.94107	136.4
[M+NH4]+	249.98217	151.8
[M+K]+	270.91151	135.7
[M+H-H2O]+	214.94561	132.7
[M+HCOO]-	276.94655	152.4
[M+CH3COO]-	290.96220	182.6
[M+Na-2H]-	252.92302	141.2
[M]+	231.94780	152.7
[M]-	231.94890	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe