CID 14169572

2-(pyrimidin-4-yl)acetonitrile

Structural Information

Molecular Formula

C₆H₅N₃

SMILES

C1=CN=CN=C1CC#N

InChI

InChI=1S/C6H5N3/c7-3-1-6-2-4-8-5-9-6/h2,4-5H,1H2

InChIKey

SHHGMESNVFQZIV-UHFFFAOYSA-N

Compound name

2-pyrimidin-4-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 119.04835 Da
Monoisotopic Mass: -0.1
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]+	120.05563	125.5
[M+Na]+	142.03757	138.6
[M+NH4]+	137.08217	130.6
[M+K]+	158.01151	129.0
[M-H]-	118.04107	119.7
[M+Na-2H]-	140.02302	131.0
[M]+	119.04780	124.9
[M]-	119.04890	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe