CID 14836145

109960-17-0

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CC1=CC=C(N1CC(=O)O)C

InChI

InChI=1S/C8H11NO2/c1-6-3-4-7(2)9(6)5-8(10)11/h3-4H,5H2,1-2H3,(H,10,11)

InChIKey

ZLPZIWWWXMHLEK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 153.07898 Da
Monoisotopic Mass: 1.2
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	132.1
[M+Na]+	176.06820	143.0
[M+NH4]+	171.11280	139.5
[M+K]+	192.04214	140.1
[M-H]-	152.07170	131.8
[M+Na-2H]-	174.05365	136.3
[M]+	153.07843	133.3
[M]-	153.07953	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe