CID 12416647

3-(1-methyl-1h-pyrrol-2-yl)propanoic acid

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CN1C=CC=C1CCC(=O)O

InChI

InChI=1S/C8H11NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)

InChIKey

XSAZQIFVNCTKEU-UHFFFAOYSA-N

Compound name

3-(1-methylpyrrol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 153.07898 Da
Monoisotopic Mass: 0.5
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	132.5
[M+Na]+	176.06820	143.0
[M+NH4]+	171.11280	139.8
[M+K]+	192.04214	139.9
[M-H]-	152.07170	132.2
[M+Na-2H]-	174.05365	136.9
[M]+	153.07843	133.6
[M]-	153.07953	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe