CID 28411233

4-(3-oxopiperazin-1-yl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₁N₃O

SMILES

C1CN(CC(=O)N1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C11H11N3O/c12-7-9-1-3-10(4-2-9)14-6-5-13-11(15)8-14/h1-4H,5-6,8H2,(H,13,15)

InChIKey

RJZYYNKAWQNSKZ-UHFFFAOYSA-N

Compound name

4-(3-oxopiperazin-1-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 201.09021 Da
Monoisotopic Mass: 0.9
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]+	202.09749	149.0
[M+Na]+	224.07943	161.1
[M+NH4]+	219.12403	153.2
[M+K]+	240.05337	151.4
[M-H]-	200.08293	144.0
[M+Na-2H]-	222.06488	153.0
[M]+	201.08966	148.3
[M]-	201.09076	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe