CID 131411056

2387597-36-4

Structural Information

Molecular Formula

C₆H₈N₂

SMILES

C1C2CC1(NC2)C#N

InChI

InChI=1S/C6H8N2/c7-4-6-1-5(2-6)3-8-6/h5,8H,1-3H2

InChIKey

TXYQOVFWQFXQQU-UHFFFAOYSA-N

Compound name

2-azabicyclo[2.1.1]hexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 108.06875 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]+	109.076026	125.1
[M+Na]+	131.057968	134.9
[M-H]-	107.061474	124.7
[M+NH4]+	126.102573	146.5
[M+K]+	147.031908	132.5
[M+H-H2O]+	91.066010	112.0
[M+HCOO]-	153.066951	139.5
[M+CH3COO]-	167.082601	137.1
[M+Na-2H]-	129.043416	133.7
[M]+	108.06820142	129.6
[M]-	108.06929858	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.