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

46
Patents

231.94835 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.