CID 16228552

1-(3-bromophenyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₂BrNO₂

SMILES

CC1=CC(=C(N1C2=CC(=CC=C2)Br)C)C(=O)O

InChI

InChI=1S/C13H12BrNO2/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H,16,17)

InChIKey

KBSOGHQWGIRFKU-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.00513 Da
Monoisotopic Mass: 3.3
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]+	294.012406	157.9
[M+Na]+	315.994348	170.8
[M-H]-	291.997854	165.6
[M+NH4]+	311.038953	177.4
[M+K]+	331.968288	159.0
[M+H-H2O]+	276.002390	157.5
[M+HCOO]-	338.003331	177.8
[M+CH3COO]-	352.018981	197.2
[M+Na-2H]-	313.979796	160.6
[M]+	293.00458142	177.7
[M]-	293.00567858	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.