CID 12897106

66067-06-9

Structural Information

Molecular Formula

C₆H₅Br₂NO₂

SMILES

CN1C(=CC(=C1Br)Br)C(=O)O

InChI

InChI=1S/C6H5Br2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11)

InChIKey

OZAXVWIMCAEERV-UHFFFAOYSA-N

Compound name

4,5-dibromo-1-methylpyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 54
Patents: 280.8687 Da
Monoisotopic Mass: 2.2
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]+	281.87598	137.0
[M+Na]+	303.85792	149.6
[M-H]-	279.86142	142.5
[M+NH4]+	298.90252	156.9
[M+K]+	319.83186	134.5
[M+H-H2O]+	263.86596	145.1
[M+HCOO]-	325.86690	152.5
[M+CH3COO]-	339.88255	198.8
[M+Na-2H]-	301.84337	142.0
[M]+	280.86815	171.3
[M]-	280.86925	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe