CID 4763724

1-(3-ethoxycarbonylphenyl)pyrrole

Structural Information

Molecular Formula

C₁₃H₁₃NO₂

SMILES

CCOC(=O)C1=CC(=CC=C1)N2C=CC=C2

InChI

InChI=1S/C13H13NO2/c1-2-16-13(15)11-6-5-7-12(10-11)14-8-3-4-9-14/h3-10H,2H2,1H3

InChIKey

BOAJVZUYGSTURO-UHFFFAOYSA-N

Compound name

ethyl 3-pyrrol-1-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 215.09464 Da
Monoisotopic Mass: 2.5
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]+	216.101916	147.1
[M+Na]+	238.083858	155.0
[M-H]-	214.087364	152.8
[M+NH4]+	233.128463	166.0
[M+K]+	254.057798	152.4
[M+H-H2O]+	198.091900	139.6
[M+HCOO]-	260.092841	171.0
[M+CH3COO]-	274.108491	186.1
[M+Na-2H]-	236.069306	151.3
[M]+	215.09409142	149.0
[M]-	215.09518858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe