CID 4067612

51412-23-8

Structural Information

Molecular Formula

C₁₁H₉N₃

SMILES

C1=CC=C(C=C1)N2C=C(C=N2)CC#N

InChI

InChI=1S/C11H9N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6H2

InChIKey

BWPUFKQLCCDCHQ-UHFFFAOYSA-N

Compound name

2-(1-phenylpyrazol-4-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.07965 Da
Monoisotopic Mass: 1.5
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]+	184.08693	142.3
[M+Na]+	206.06887	155.7
[M+NH4]+	201.11347	147.4
[M+K]+	222.04281	146.7
[M-H]-	182.07237	137.9
[M+Na-2H]-	204.05432	148.4
[M]+	183.07910	142.1
[M]-	183.08020	142.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.