CID 127988

101861-63-6

Structural Information

Molecular Formula

C₉H₅Cl₂NO₂

SMILES

C1=C(C=C(C2=C1NC(=C2)C(=O)O)Cl)Cl

InChI

InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

InChIKey

DHXISZKSSIWRLH-UHFFFAOYSA-N

Compound name

4,6-dichloro-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 446
Patents: 228.96973 Da
Monoisotopic Mass: 3.2
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]+	229.97701	141.4
[M+Na]+	251.95895	154.1
[M-H]-	227.96245	142.6
[M+NH4]+	247.00355	161.5
[M+K]+	267.93289	147.4
[M+H-H2O]+	211.96699	137.7
[M+HCOO]-	273.96793	153.7
[M+CH3COO]-	287.98358	154.8
[M+Na-2H]-	249.94440	145.8
[M]+	228.96918	144.9
[M]-	228.97028	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe