CID 18329967

141703-16-4

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
CC1=C(C(=O)C(=CN1)C(=O)O)Br
InChI
InChI=1S/C7H6BrNO3/c1-3-5(8)6(10)4(2-9-3)7(11)12/h2H,1H3,(H,9,10)(H,11,12)
InChIKey
AFOTZKWPHPDPAH-UHFFFAOYSA-N
Compound name
5-bromo-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

230.95311 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.960386 135.0
[M+Na]+ 253.942328 148.0
[M-H]- 229.945834 138.4
[M+NH4]+ 248.986933 154.4
[M+K]+ 269.916268 136.4
[M+H-H2O]+ 213.950370 135.2
[M+HCOO]- 275.951311 153.5
[M+CH3COO]- 289.966961 182.2
[M+Na-2H]- 251.927776 141.1
[M]+ 230.95256142 152.9
[M]- 230.95365858 152.9
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