CID 131215139

1804847-26-4

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
COC(=O)C1=CC(=O)C(=CN1)Br
InChI
InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-6(10)4(8)3-9-5/h2-3H,1H3,(H,9,10)
InChIKey
YVLDJVMHWWHCLK-UHFFFAOYSA-N
Compound name
methyl 5-bromo-4-oxo-1H-pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

230.95311 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.960386 134.7
[M+Na]+ 253.942328 147.5
[M-H]- 229.945834 139.1
[M+NH4]+ 248.986933 154.6
[M+K]+ 269.916268 136.7
[M+H-H2O]+ 213.950370 134.7
[M+HCOO]- 275.951311 154.7
[M+CH3COO]- 289.966961 182.8
[M+Na-2H]- 251.927776 142.0
[M]+ 230.95256142 154.0
[M]- 230.95365858 154.0
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