CID 4713462

2-(2,5-dimethyl-1h-pyrrol-1-yl)propanoic acid

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC1=CC=C(N1C(C)C(=O)O)C

InChI

InChI=1S/C9H13NO2/c1-6-4-5-7(2)10(6)8(3)9(11)12/h4-5,8H,1-3H3,(H,11,12)

InChIKey

KMPVHPUUCYAQFR-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylpyrrol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 167.09464 Da
Monoisotopic Mass: 1.6
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]+	168.10192	136.7
[M+Na]+	190.08386	146.9
[M+NH4]+	185.12846	143.7
[M+K]+	206.05780	144.7
[M-H]-	166.08736	136.1
[M+Na-2H]-	188.06931	140.2
[M]+	167.09409	137.7
[M]-	167.09519	137.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.