CID 129958763

1269291-04-4

Structural Information

Molecular Formula
C6H4BrNO3
SMILES
C1=C(NC=C(C1=O)Br)C(=O)O
InChI
InChI=1S/C6H4BrNO3/c7-3-2-8-4(6(10)11)1-5(3)9/h1-2H,(H,8,9)(H,10,11)
InChIKey
ZFBBESLGDSBWPK-UHFFFAOYSA-N
Compound name
5-bromo-4-oxo-1H-pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

216.93745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.944726 131.1
[M+Na]+ 239.926668 143.7
[M-H]- 215.930174 134.3
[M+NH4]+ 234.971273 150.7
[M+K]+ 255.900608 132.3
[M+H-H2O]+ 199.934710 131.4
[M+HCOO]- 261.935651 150.0
[M+CH3COO]- 275.951301 178.2
[M+Na-2H]- 237.912116 138.4
[M]+ 216.93690142 148.3
[M]- 216.93799858 148.3
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

patents stripe