CID 300890

38167-72-5

Structural Information

Molecular Formula

C₁₄H₁₅NO₂

SMILES

CCC1=C(C(=CC=C1)CC)N2C(=O)C=CC2=O

InChI

InChI=1S/C14H15NO2/c1-3-10-6-5-7-11(4-2)14(10)15-12(16)8-9-13(15)17/h5-9H,3-4H2,1-2H3

InChIKey

LNOKVKHZEYOLIQ-UHFFFAOYSA-N

Compound name

1-(2,6-diethylphenyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 987
Patents: 229.11028 Da
Monoisotopic Mass: 2.6
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]+	230.117556	150.0
[M+Na]+	252.099498	159.8
[M-H]-	228.103004	156.2
[M+NH4]+	247.144103	169.1
[M+K]+	268.073438	156.1
[M+H-H2O]+	212.107540	143.1
[M+HCOO]-	274.108481	173.3
[M+CH3COO]-	288.124131	191.9
[M+Na-2H]-	250.084946	151.9
[M]+	229.10973142	152.0
[M]-	229.11082858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe