CID 2761125

3-methyl-3-(1h-pyrrol-1-yl)butanoic acid

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CC(C)(CC(=O)O)N1C=CC=C1

InChI

InChI=1S/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)

InChIKey

FVUKITSPMXBMLI-UHFFFAOYSA-N

Compound name

3-methyl-3-pyrrol-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 167.09464 Da
Monoisotopic Mass: 0.7
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	136.9
[M+Na]+	190.08386	144.2
[M-H]-	166.08736	137.9
[M+NH4]+	185.12846	157.2
[M+K]+	206.05780	142.9
[M+H-H2O]+	150.09190	131.4
[M+HCOO]-	212.09284	157.4
[M+CH3COO]-	226.10849	175.6
[M+Na-2H]-	188.06931	141.8
[M]+	167.09409	137.2
[M]-	167.09519	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe