CID 2325688

28737-33-9

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

C1=CC=C2C(=C1)C(=C(N2)C(=O)O)Br

InChI

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

InChIKey

KOTZNHLNBDTYMS-UHFFFAOYSA-N

Compound name

3-bromo-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 88
Patents: 238.95819 Da
Monoisotopic Mass: 2.6
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	142.4
[M+Na]+	261.94741	155.9
[M-H]-	237.95091	146.8
[M+NH4]+	256.99201	164.1
[M+K]+	277.92135	143.8
[M+H-H2O]+	221.95545	143.1
[M+HCOO]-	283.95639	162.0
[M+CH3COO]-	297.97204	182.8
[M+Na-2H]-	259.93286	149.5
[M]+	238.95764	161.0
[M]-	238.95874	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe