CID 62487255

4-(3-methyl-1h-pyrazol-1-yl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₉N₃

SMILES

CC1=NN(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C11H9N3/c1-9-6-7-14(13-9)11-4-2-10(8-12)3-5-11/h2-7H,1H3

InChIKey

WUHVINYLKIDGKO-UHFFFAOYSA-N

Compound name

4-(3-methylpyrazol-1-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 183.07965 Da
Monoisotopic Mass: 2.0
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]+	184.08693	141.1
[M+Na]+	206.06887	154.9
[M+NH4]+	201.11347	146.3
[M+K]+	222.04281	146.2
[M-H]-	182.07237	136.9
[M+Na-2H]-	204.05432	147.1
[M]+	183.07910	141.1
[M]-	183.08020	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe