CID 470445

Chembl102083

Structural Information

Molecular Formula

C₁₅H₁₇NO₃

SMILES

CCOC(=O)C1=CN(C=C1C2=CC=C(C=C2)OC)C

InChI

InChI=1S/C15H17NO3/c1-4-19-15(17)14-10-16(2)9-13(14)11-5-7-12(18-3)8-6-11/h5-10H,4H2,1-3H3

InChIKey

FTBSUCWPYNSEMQ-UHFFFAOYSA-N

Compound name

ethyl 4-(4-methoxyphenyl)-1-methylpyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 259.12085 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]+	260.12813	158.4
[M+Na]+	282.11007	167.2
[M-H]-	258.11357	164.5
[M+NH4]+	277.15467	176.1
[M+K]+	298.08401	164.7
[M+H-H2O]+	242.11811	150.9
[M+HCOO]-	304.11905	181.9
[M+CH3COO]-	318.13470	196.4
[M+Na-2H]-	280.09552	160.2
[M]+	259.12030	163.3
[M]-	259.12140	163.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.