CID 12079629

25699-83-6

Structural Information

Molecular Formula

C₁₀H₇N₃

SMILES

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

InChI

InChI=1S/C10H7N3/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H

InChIKey

SLPWCEHHSRUSKN-UHFFFAOYSA-N

Compound name

4-pyrazol-1-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 233
Patents: 169.064 Da
Monoisotopic Mass: 1.9
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]+	170.071276	134.8
[M+Na]+	192.053218	145.8
[M-H]-	168.056724	137.4
[M+NH4]+	187.097823	151.8
[M+K]+	208.027158	141.1
[M+H-H2O]+	152.061260	119.6
[M+HCOO]-	214.062201	154.5
[M+CH3COO]-	228.077851	146.8
[M+Na-2H]-	190.038666	140.9
[M]+	169.06345142	129.2
[M]-	169.06454858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe