CID 100722

1-(1,3-dioxobutyl)pyrrolidine

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

CC(=O)CC(=O)N1CCCC1

InChI

InChI=1S/C8H13NO2/c1-7(10)6-8(11)9-4-2-3-5-9/h2-6H2,1H3

InChIKey

GOHRQEHMWBECSS-UHFFFAOYSA-N

Compound name

1-pyrrolidin-1-ylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 155.09464 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]+	156.101916	134.8
[M+Na]+	178.083858	140.6
[M-H]-	154.087364	136.5
[M+NH4]+	173.128463	155.9
[M+K]+	194.057798	140.3
[M+H-H2O]+	138.091900	128.7
[M+HCOO]-	200.092841	155.1
[M+CH3COO]-	214.108491	175.0
[M+Na-2H]-	176.069306	136.7
[M]+	155.09409142	132.8
[M]-	155.09518858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe