CID 80493934

3-(piperazin-1-yl)oxetane-3-carbonitrile

Structural Information

Molecular Formula

C₈H₁₃N₃O

SMILES

C1CN(CCN1)C2(COC2)C#N

InChI

InChI=1S/C8H13N3O/c9-5-8(6-12-7-8)11-3-1-10-2-4-11/h10H,1-4,6-7H2

InChIKey

QMJYJPKZXRZHKY-UHFFFAOYSA-N

Compound name

3-piperazin-1-yloxetane-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 167.10587 Da
Monoisotopic Mass: -1.1
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]+	168.113146	125.1
[M+Na]+	190.095088	130.8
[M-H]-	166.098594	126.6
[M+NH4]+	185.139693	134.8
[M+K]+	206.069028	133.1
[M+H-H2O]+	150.103130	107.2
[M+HCOO]-	212.104071	136.7
[M+CH3COO]-	226.119721	189.3
[M+Na-2H]-	188.080536	132.2
[M]+	167.10532142	122.6
[M]-	167.10641858	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe