CID 4630

Oxotremorine

Structural Information

Molecular Formula

C₁₂H₁₈N₂O

SMILES

C1CCN(C1)CC#CCN2CCCC2=O

InChI

InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2

InChIKey

RSDOPYMFZBJHRL-UHFFFAOYSA-N

Compound name

1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2082
References: 4335
Patents: 206.1419 Da
Monoisotopic Mass: 0.4
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]+	207.14918	146.8
[M+Na]+	229.13112	154.3
[M-H]-	205.13462	147.5
[M+NH4]+	224.17572	163.8
[M+K]+	245.10506	149.3
[M+H-H2O]+	189.13916	132.2
[M+HCOO]-	251.14010	159.9
[M+CH3COO]-	265.15575	190.5
[M+Na-2H]-	227.11657	145.7
[M]+	206.14135	137.3
[M]-	206.14245	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe