CID 11195346

1-(4-methoxybenzyl)pyrrolidine-2,4-dione

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

COC1=CC=C(C=C1)CN2CC(=O)CC2=O

InChI

InChI=1S/C12H13NO3/c1-16-11-4-2-9(3-5-11)7-13-8-10(14)6-12(13)15/h2-5H,6-8H2,1H3

InChIKey

DMGFIDULBDJTJF-UHFFFAOYSA-N

Compound name

1-[(4-methoxyphenyl)methyl]pyrrolidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 219.08954 Da
Monoisotopic Mass: 0.9
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]+	220.096816	146.0
[M+Na]+	242.078758	154.6
[M-H]-	218.082264	151.7
[M+NH4]+	237.123363	165.1
[M+K]+	258.052698	152.1
[M+H-H2O]+	202.086800	139.0
[M+HCOO]-	264.087741	168.8
[M+CH3COO]-	278.103391	187.1
[M+Na-2H]-	240.064206	148.7
[M]+	219.08899142	146.9
[M]-	219.09008858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe