CID 46227788

Chembl610733

Structural Information

Molecular Formula

C₂₀H₁₉NO₂

SMILES

CC1=CC=C(C=C1)C2=C(C=C(C=C2)N3C(=CC=C3C)C)C(=O)O

InChI

InChI=1S/C20H19NO2/c1-13-4-8-16(9-5-13)18-11-10-17(12-19(18)20(22)23)21-14(2)6-7-15(21)3/h4-12H,1-3H3,(H,22,23)

InChIKey

NNDKXTNEBORLFJ-UHFFFAOYSA-N

Compound name

5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 305.14157 Da
Monoisotopic Mass: 4.6
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]+	306.148846	172.0
[M+Na]+	328.130788	181.3
[M-H]-	304.134294	180.4
[M+NH4]+	323.175393	187.1
[M+K]+	344.104728	175.7
[M+H-H2O]+	288.138830	163.8
[M+HCOO]-	350.139771	193.3
[M+CH3COO]-	364.155421	205.8
[M+Na-2H]-	326.116236	171.5
[M]+	305.14102142	173.6
[M]-	305.14211858	173.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.