CID 255668

Pyrrole-3-butyric acid

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1=CNC=C1CCCC(=O)O

InChI

InChI=1S/C8H11NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h4-6,9H,1-3H2,(H,10,11)

InChIKey

ZILGRACWFSKIFU-UHFFFAOYSA-N

Compound name

4-(1H-pyrrol-3-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 58
Patents: 153.07898 Da
Monoisotopic Mass: 0.8
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]+	154.08626	133.5
[M+Na]+	176.06820	142.9
[M+NH4]+	171.11280	140.4
[M+K]+	192.04214	139.9
[M-H]-	152.07170	132.5
[M+Na-2H]-	174.05365	137.4
[M]+	153.07843	134.1
[M]-	153.07953	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe