CID 255668

4-(3-pyrrolyl)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: 62
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	133.0
[M+Na]+	176.06820	139.8
[M-H]-	152.07170	132.4
[M+NH4]+	171.11280	152.9
[M+K]+	192.04214	137.4
[M+H-H2O]+	136.07624	127.1
[M+HCOO]-	198.07718	153.9
[M+CH3COO]-	212.09283	169.7
[M+Na-2H]-	174.05365	137.1
[M]+	153.07843	131.4
[M]-	153.07953	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe