CID 199231

3854-03-3

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

C1CCN(C1)CC#CCN2C(=O)CCC2=O

InChI

InChI=1S/C12H16N2O2/c15-11-5-6-12(16)14(11)10-4-3-9-13-7-1-2-8-13/h1-2,5-10H2

InChIKey

NWYYNQWZXOOUSH-UHFFFAOYSA-N

Compound name

1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 220.12119 Da
Monoisotopic Mass: -0.3
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]+	221.12847	148.9
[M+Na]+	243.11041	157.3
[M-H]-	219.11391	149.9
[M+NH4]+	238.15501	165.4
[M+K]+	259.08435	152.3
[M+H-H2O]+	203.11845	134.6
[M+HCOO]-	265.11939	162.3
[M+CH3COO]-	279.13504	192.6
[M+Na-2H]-	241.09586	147.2
[M]+	220.12064	140.3
[M]-	220.12174	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe