CID 457021

4-(4-chlorophenyl)-2-methyl-1-(p-tolyl)pyrrole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₉H₁₆ClNO₂

SMILES

CC1=CC=C(C=C1)N2C=C(C(=C2C)C(=O)O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H16ClNO2/c1-12-3-9-16(10-4-12)21-11-17(18(13(21)2)19(22)23)14-5-7-15(20)8-6-14/h3-11H,1-2H3,(H,22,23)

InChIKey

BLZKZSOGKOUGRP-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.08694 Da
Monoisotopic Mass: 4.9
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]+	326.094216	174.9
[M+Na]+	348.076158	185.3
[M-H]-	324.079664	183.1
[M+NH4]+	343.120763	190.0
[M+K]+	364.050098	178.3
[M+H-H2O]+	308.084200	167.2
[M+HCOO]-	370.085141	191.8
[M+CH3COO]-	384.100791	186.8
[M+Na-2H]-	346.061606	174.3
[M]+	325.08639142	178.4
[M]-	325.08748858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.