CID 3057454

3,4,5-tribromo-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula

C₅H₂Br₃NO₂

SMILES

C1(=C(NC(=C1Br)Br)C(=O)O)Br

InChI

InChI=1S/C5H2Br3NO2/c6-1-2(7)4(8)9-3(1)5(10)11/h9H,(H,10,11)

InChIKey

GPADKIKEHFMOHG-UHFFFAOYSA-N

Compound name

3,4,5-tribromo-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 9
Patents: 344.76358 Da
Monoisotopic Mass: 3.0
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]+	345.77086	138.8
[M+Na]+	367.75280	147.8
[M-H]-	343.75630	142.7
[M+NH4]+	362.79740	153.7
[M+K]+	383.72674	132.0
[M+H-H2O]+	327.76084	153.4
[M+HCOO]-	389.76178	148.0
[M+CH3COO]-	403.77743	215.4
[M+Na-2H]-	365.73825	142.7
[M]+	344.76303	178.5
[M]-	344.76413	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe