CID 213331

26180-30-3

Structural Information

Molecular Formula

C₁₈H₁₅NO₂

SMILES

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

InChI

InChI=1S/C18H15NO2/c1-13-7-12-17(14-5-3-2-4-6-14)19(13)16-10-8-15(9-11-16)18(20)21/h2-12H,1H3,(H,20,21)

InChIKey

HBCZMEBBIJRTOC-UHFFFAOYSA-N

Compound name

4-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 277.1103 Da
Monoisotopic Mass: 3.9
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]+	278.11758	163.5
[M+Na]+	300.09952	171.8
[M-H]-	276.10302	171.4
[M+NH4]+	295.14412	179.1
[M+K]+	316.07346	166.5
[M+H-H2O]+	260.10756	155.1
[M+HCOO]-	322.10850	185.5
[M+CH3COO]-	336.12415	175.6
[M+Na-2H]-	298.08497	165.4
[M]+	277.10975	163.5
[M]-	277.11085	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe