CID 479474

Ethyl 4-(pyridin-4-yl)-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

CCOC(=O)C1=CNC=C1C2=CC=NC=C2

InChI

InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-14-7-10(11)9-3-5-13-6-4-9/h3-8,14H,2H2,1H3

InChIKey

JPDVHPANJIDEHD-UHFFFAOYSA-N

Compound name

ethyl 4-pyridin-4-yl-1H-pyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 216.08987 Da
Monoisotopic Mass: 2.3
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]+	217.097146	147.2
[M+Na]+	239.079088	155.0
[M-H]-	215.082594	150.1
[M+NH4]+	234.123693	163.9
[M+K]+	255.053028	151.6
[M+H-H2O]+	199.087130	139.1
[M+HCOO]-	261.088071	168.5
[M+CH3COO]-	275.103721	183.2
[M+Na-2H]-	237.064536	151.4
[M]+	216.08932142	147.3
[M]-	216.09041858	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe