CID 146050007

2413877-97-9

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
C1=C(C=NC(=C1C(=O)O)CC(=O)O)Br
InChI
InChI=1S/C8H6BrNO4/c9-4-1-5(8(13)14)6(10-3-4)2-7(11)12/h1,3H,2H2,(H,11,12)(H,13,14)
InChIKey
GISFXZZZDHNHBS-UHFFFAOYSA-N
Compound name
5-bromo-2-(carboxymethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.94803 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.955306 142.3
[M+Na]+ 281.937248 153.6
[M-H]- 257.940754 145.1
[M+NH4]+ 276.981853 160.1
[M+K]+ 297.911188 142.7
[M+H-H2O]+ 241.945290 141.9
[M+HCOO]- 303.946231 159.7
[M+CH3COO]- 317.961881 186.7
[M+Na-2H]- 279.922696 147.4
[M]+ 258.94748142 160.9
[M]- 258.94857858 160.9
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

No patent data available for this compound.