CID 12782906

2-(pyrazin-2-yl)acetonitrile

Structural Information

Molecular Formula

C₆H₅N₃

SMILES

C1=CN=C(C=N1)CC#N

InChI

InChI=1S/C6H5N3/c7-2-1-6-5-8-3-4-9-6/h3-5H,1H2

InChIKey

IMDVGMNGUNXHQJ-UHFFFAOYSA-N

Compound name

2-pyrazin-2-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 181
Patents: 119.04835 Da
Monoisotopic Mass: -0.5
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]+	120.055626	119.4
[M+Na]+	142.037568	129.5
[M-H]-	118.041074	119.6
[M+NH4]+	137.082173	136.8
[M+K]+	158.011508	127.5
[M+H-H2O]+	102.045610	105.6
[M+HCOO]-	164.046551	138.5
[M+CH3COO]-	178.062201	182.5
[M+Na-2H]-	140.023016	128.8
[M]+	119.04780142	114.0
[M]-	119.04889858	114.0

Literature stripe

literature stripe

Patent stripe

patents stripe