CID 115427578

3-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula

C₉H₁₁NO₄

SMILES

CC(C)(CN1C(=O)C=CC1=O)C(=O)O

InChI

InChI=1S/C9H11NO4/c1-9(2,8(13)14)5-10-6(11)3-4-7(10)12/h3-4H,5H2,1-2H3,(H,13,14)

InChIKey

DNSYNXUKPMCWLB-UHFFFAOYSA-N

Compound name

3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.0688 Da
Monoisotopic Mass: -0.1
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]+	198.076076	139.8
[M+Na]+	220.058018	148.3
[M-H]-	196.061524	141.2
[M+NH4]+	215.102623	159.1
[M+K]+	236.031958	147.0
[M+H-H2O]+	180.066060	134.9
[M+HCOO]-	242.067001	159.7
[M+CH3COO]-	256.082651	180.8
[M+Na-2H]-	218.043466	142.9
[M]+	197.06825142	141.0
[M]-	197.06934858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.