CID 53412946

1190322-26-9

Structural Information

Molecular Formula

C₈H₅BrN₂O₂

SMILES

C1=CNC2=NC(=C(C=C21)Br)C(=O)O

InChI

InChI=1S/C8H5BrN2O2/c9-5-3-4-1-2-10-7(4)11-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey

XLDHSOLQOJNDAZ-UHFFFAOYSA-N

Compound name

5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 239.95345 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.96073	144.7
[M+Na]+	262.94267	147.9
[M+NH4]+	257.98727	148.4
[M+K]+	278.91661	150.3
[M-H]-	238.94617	143.0
[M+Na-2H]-	260.92812	146.6
[M]+	239.95290	143.3
[M]-	239.95400	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe