CID 14985839

1-benzyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

C1=CC=C(C=C1)CN2C=CC=C2C(=O)O

InChI

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

InChIKey

OGGDCEFWAMGBOB-UHFFFAOYSA-N

Compound name

1-benzylpyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 75
Patents: 201.07898 Da
Monoisotopic Mass: 2.1
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	144.1
[M+Na]+	224.06820	156.7
[M+NH4]+	219.11280	152.0
[M+K]+	240.04214	152.3
[M-H]-	200.07170	146.5
[M+Na-2H]-	222.05365	151.7
[M]+	201.07843	146.4
[M]-	201.07953	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe