CID 206052

1h-pyrrole-3-acetic acid, 1-(2-chlorophenyl)-2-methyl-5-phenyl-

Structural Information

Molecular Formula

C₁₉H₁₆ClNO₂

SMILES

CC1=C(C=C(N1C2=CC=CC=C2Cl)C3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C19H16ClNO2/c1-13-15(12-19(22)23)11-18(14-7-3-2-4-8-14)21(13)17-10-6-5-9-16(17)20/h2-11H,12H2,1H3,(H,22,23)

InChIKey

WZVFADGAGRCINE-UHFFFAOYSA-N

Compound name

2-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.08694 Da
Monoisotopic Mass: 4.5
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]+	326.094216	175.2
[M+Na]+	348.076158	184.7
[M-H]-	324.079664	183.0
[M+NH4]+	343.120763	190.0
[M+K]+	364.050098	177.6
[M+H-H2O]+	308.084200	167.2
[M+HCOO]-	370.085141	192.2
[M+CH3COO]-	384.100791	186.7
[M+Na-2H]-	346.061606	175.3
[M]+	325.08639142	178.2
[M]-	325.08748858	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.