CID 104276773

1-(4-ethynylphenyl)-1h-pyrazole

Structural Information

Molecular Formula

C₁₁H₈N₂

SMILES

C#CC1=CC=C(C=C1)N2C=CC=N2

InChI

InChI=1S/C11H8N2/c1-2-10-4-6-11(7-5-10)13-9-3-8-12-13/h1,3-9H

InChIKey

SAYWAWNHJKVUOO-UHFFFAOYSA-N

Compound name

1-(4-ethynylphenyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 168.06874 Da
Monoisotopic Mass: 2.4
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]+	169.07602	137.6
[M+Na]+	191.05796	151.7
[M+NH4]+	186.10256	143.0
[M+K]+	207.03190	142.8
[M-H]-	167.06146	132.7
[M+Na-2H]-	189.04341	143.6
[M]+	168.06819	137.5
[M]-	168.06929	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe