CID 56487

Rogletimide

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CCC1(CCC(=O)NC1=O)C2=CC=NC=C2

InChI

InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)

InChIKey

QXKJWHWUDVQATH-UHFFFAOYSA-N

Compound name

3-ethyl-3-pyridin-4-ylpiperidine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 27
References: 15114
Patents: 218.10553 Da
Monoisotopic Mass: 0.6
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]+	219.11281	149.0
[M+Na]+	241.09475	156.3
[M-H]-	217.09825	151.4
[M+NH4]+	236.13935	165.8
[M+K]+	257.06869	152.5
[M+H-H2O]+	201.10279	141.1
[M+HCOO]-	263.10373	166.4
[M+CH3COO]-	277.11938	184.1
[M+Na-2H]-	239.08020	154.3
[M]+	218.10498	144.8
[M]-	218.10608	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe