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: 21
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]+	216.10192	147.1
[M+Na]+	238.08386	155.0
[M-H]-	214.08736	152.8
[M+NH4]+	233.12846	166.0
[M+K]+	254.05780	152.4
[M+H-H2O]+	198.09190	139.6
[M+HCOO]-	260.09284	171.0
[M+CH3COO]-	274.10849	186.1
[M+Na-2H]-	236.06931	151.3
[M]+	215.09409	149.0
[M]-	215.09519	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe