CID 82490406

Potassium 2-(2,5-dimethyl-1h-pyrrol-3-yl)acetate

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

CC1=CC(=C(N1)C)CC(=O)O

InChI

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

InChIKey

OBPBAPNPDOAKCR-UHFFFAOYSA-N

Compound name

2-(2,5-dimethyl-1H-pyrrol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 153.07898 Da
Monoisotopic Mass: 1.0
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]+	154.086256	131.8
[M+Na]+	176.068198	140.5
[M-H]-	152.071704	132.0
[M+NH4]+	171.112803	152.4
[M+K]+	192.042138	138.1
[M+H-H2O]+	136.076240	126.6
[M+HCOO]-	198.077181	152.7
[M+CH3COO]-	212.092831	172.1
[M+Na-2H]-	174.053646	134.6
[M]+	153.07843142	131.0
[M]-	153.07952858	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe