CID 46227793

Chembl595968

Structural Information

Molecular Formula

C₁₉H₁₇NO₂

SMILES

CC1=CC=C(N1C2=CC(=C(C=C2)C3=CC=CC=C3)C(=O)O)C

InChI

InChI=1S/C19H17NO2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)19(21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,22)

InChIKey

AOSXCWNCDIBJQC-UHFFFAOYSA-N

Compound name

5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 291.12592 Da
Monoisotopic Mass: 4.3
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]+	292.133196	167.8
[M+Na]+	314.115138	176.6
[M-H]-	290.118644	176.0
[M+NH4]+	309.159743	183.1
[M+K]+	330.089078	171.2
[M+H-H2O]+	274.123180	159.5
[M+HCOO]-	336.124121	189.5
[M+CH3COO]-	350.139771	201.6
[M+Na-2H]-	312.100586	168.5
[M]+	291.12537142	168.6
[M]-	291.12646858	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.