CID 8834695

179057-34-2

Structural Information

Molecular Formula

C₁₁H₉N₃

SMILES

C1=CN(N=C1)CC2=CC=C(C=C2)C#N

InChI

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

InChIKey

FPZADNOIMZEBTC-UHFFFAOYSA-N

Compound name

4-(pyrazol-1-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 54
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	138.7
[M+Na]+	206.06887	149.3
[M-H]-	182.07237	141.2
[M+NH4]+	201.11347	155.2
[M+K]+	222.04281	144.4
[M+H-H2O]+	166.07691	123.4
[M+HCOO]-	228.07785	158.2
[M+CH3COO]-	242.09350	150.4
[M+Na-2H]-	204.05432	144.4
[M]+	183.07910	133.4
[M]-	183.08020	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe