CID 3055365

Brn 1531597

Structural Information

Molecular Formula

C₁₃H₂₀N₂O

SMILES

CC1CCC(=O)N1CC#CCN2CCCC2

InChI

InChI=1S/C13H20N2O/c1-12-6-7-13(16)15(12)11-5-4-10-14-8-2-3-9-14/h12H,2-3,6-11H2,1H3

InChIKey

BZCOASIWPFVBQZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 220.15756 Da
Monoisotopic Mass: 0.8
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]+	221.16484	150.4
[M+Na]+	243.14678	158.3
[M-H]-	219.15028	151.3
[M+NH4]+	238.19138	167.1
[M+K]+	259.12072	153.1
[M+H-H2O]+	203.15482	136.0
[M+HCOO]-	265.15576	163.2
[M+CH3COO]-	279.17141	194.2
[M+Na-2H]-	241.13223	148.2
[M]+	220.15701	141.5
[M]-	220.15811	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe