CID 61688033

4-(but-3-yn-1-yl)piperazin-2-one

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

C#CCCN1CCNC(=O)C1

InChI

InChI=1S/C8H12N2O/c1-2-3-5-10-6-4-9-8(11)7-10/h1H,3-7H2,(H,9,11)

InChIKey

RBRVRBGKCNOUTF-UHFFFAOYSA-N

Compound name

4-but-3-ynylpiperazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 152.09496 Da
Monoisotopic Mass: 0.0
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]+	153.102236	130.1
[M+Na]+	175.084178	138.0
[M-H]-	151.087684	127.5
[M+NH4]+	170.128783	145.5
[M+K]+	191.058118	134.5
[M+H-H2O]+	135.092220	117.2
[M+HCOO]-	197.093161	141.8
[M+CH3COO]-	211.108811	181.8
[M+Na-2H]-	173.069626	134.1
[M]+	152.09441142	120.1
[M]-	152.09550858	120.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe