CID 21525613

865186-82-9

Structural Information

Molecular Formula

C₆H₆BrNO₂

SMILES

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

InChI

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

InChIKey

PKYXJNNPHVMPDQ-UHFFFAOYSA-N

Compound name

5-bromo-1-methylpyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 202.95819 Da
Monoisotopic Mass: 1.5
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	133.4
[M+Na]+	225.94741	146.5
[M-H]-	201.95091	138.0
[M+NH4]+	220.99201	156.2
[M+K]+	241.92135	136.3
[M+H-H2O]+	185.95545	133.8
[M+HCOO]-	247.95639	154.1
[M+CH3COO]-	261.97204	179.4
[M+Na-2H]-	223.93286	138.9
[M]+	202.95764	152.3
[M]-	202.95874	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe