CID 30923

22048-71-1

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

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

InChI

InChI=1S/C12H11NO2/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H,9H2,(H,14,15)

InChIKey

KCZGWRZYJZGMQW-UHFFFAOYSA-N

Compound name

2-(4-pyrrol-1-ylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 16
Patents: 201.07898 Da
Monoisotopic Mass: 1.8
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]+	202.08626	142.7
[M+Na]+	224.06820	150.5
[M-H]-	200.07170	147.1
[M+NH4]+	219.11280	161.3
[M+K]+	240.04214	147.3
[M+H-H2O]+	184.07624	135.6
[M+HCOO]-	246.07718	165.4
[M+CH3COO]-	260.09283	181.1
[M+Na-2H]-	222.05365	146.9
[M]+	201.07843	142.4
[M]-	201.07953	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe