CID 79113546

5-bromo-1-methyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula

C₆H₆BrNO₂

SMILES

CN1C=C(C=C1Br)C(=O)O

InChI

InChI=1S/C6H6BrNO2/c1-8-3-4(6(9)10)2-5(8)7/h2-3H,1H3,(H,9,10)

InChIKey

AKKMKWRLBFUUMQ-UHFFFAOYSA-N

Compound name

5-bromo-1-methylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 202.95819 Da
Monoisotopic Mass: 1.2
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]+	203.96547	137.7
[M+Na]+	225.94741	139.6
[M+NH4]+	220.99201	141.6
[M+K]+	241.92135	142.5
[M-H]-	201.95091	136.1
[M+Na-2H]-	223.93286	139.0
[M]+	202.95764	136.1
[M]-	202.95874	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe