CID 7164581

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

Structural Information

Molecular Formula

C₁₀H₇N₃

SMILES

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

InChI

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

InChIKey

KLZKYUMVLIQOFX-UHFFFAOYSA-N

Compound name

3-pyrazol-1-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
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]+	170.07128	138.2
[M+Na]+	192.05322	151.7
[M+NH4]+	187.09782	143.4
[M+K]+	208.02716	143.0
[M-H]-	168.05672	133.9
[M+Na-2H]-	190.03867	144.5
[M]+	169.06345	138.1
[M]-	169.06455	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe