CID 53393246

3-bromoindole-5-carboxylic acid

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

C1=CC2=C(C=C1C(=O)O)C(=CN2)Br

InChI

InChI=1S/C9H6BrNO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13)

InChIKey

VCNFRMMIMOPFGP-UHFFFAOYSA-N

Compound name

3-bromo-1H-indole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 238.95819 Da
Monoisotopic Mass: 2.3
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]+	239.96547	144.2
[M+Na]+	261.94741	147.5
[M+NH4]+	256.99201	148.6
[M+K]+	277.92135	149.5
[M-H]-	237.95091	143.3
[M+Na-2H]-	259.93286	146.4
[M]+	238.95764	143.1
[M]-	238.95874	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe