CID 71391391

61892-80-6

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CCC1=C(CN(C1=O)C(=O)C)C

InChI

InChI=1S/C9H13NO2/c1-4-8-6(2)5-10(7(3)11)9(8)12/h4-5H2,1-3H3

InChIKey

WZPUHXJJUYXZBZ-UHFFFAOYSA-N

Compound name

1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 167.09464 Da
Monoisotopic Mass: 0.3
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]+	168.101916	134.2
[M+Na]+	190.083858	143.7
[M-H]-	166.087364	137.2
[M+NH4]+	185.128463	156.0
[M+K]+	206.057798	142.5
[M+H-H2O]+	150.091900	129.0
[M+HCOO]-	212.092841	156.6
[M+CH3COO]-	226.108491	180.3
[M+Na-2H]-	188.069306	136.0
[M]+	167.09409142	135.9
[M]-	167.09518858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe