CID 736537

3-(1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

C1=CN(C=C1)C2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)

InChIKey

PODFNQCZFHLJPH-UHFFFAOYSA-N

Compound name

3-pyrrol-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 89
Patents: 187.06332 Da
Monoisotopic Mass: 2.6
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]+	188.07060	139.5
[M+Na]+	210.05254	152.4
[M+NH4]+	205.09714	147.7
[M+K]+	226.02648	148.2
[M-H]-	186.05604	142.0
[M+Na-2H]-	208.03799	147.5
[M]+	187.06277	141.9
[M]-	187.06387	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe