CID 3063572

101105-22-0

Structural Information

Molecular Formula

C₁₅H₁₉NO₂

SMILES

CCCCN1C(=O)CC(C1=O)CC2=CC=CC=C2

InChI

InChI=1S/C15H19NO2/c1-2-3-9-16-14(17)11-13(15(16)18)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3

InChIKey

YAHJRAUNYSEJKY-UHFFFAOYSA-N

Compound name

3-benzyl-1-butylpyrrolidine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 245.14159 Da
Monoisotopic Mass: 2.4
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]+	246.148866	157.0
[M+Na]+	268.130808	164.3
[M-H]-	244.134314	162.1
[M+NH4]+	263.175413	175.0
[M+K]+	284.104748	160.5
[M+H-H2O]+	228.138850	149.5
[M+HCOO]-	290.139791	178.4
[M+CH3COO]-	304.155441	194.1
[M+Na-2H]-	266.116256	157.9
[M]+	245.14104142	157.5
[M]-	245.14213858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe