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]+ 259.95531 142.3
[M+Na]+ 281.93725 153.6
[M-H]- 257.94075 145.1
[M+NH4]+ 276.98185 160.1
[M+K]+ 297.91119 142.7
[M+H-H2O]+ 241.94529 141.9
[M+HCOO]- 303.94623 159.7
[M+CH3COO]- 317.96188 186.7
[M+Na-2H]- 279.92270 147.4
[M]+ 258.94748 160.9
[M]- 258.94858 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.