CID 146013392

4-ethynyl-1-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₆H₃F₃N₂

SMILES

C#CC1=CN(N=C1)C(F)(F)F

InChI

InChI=1S/C6H3F3N2/c1-2-5-3-10-11(4-5)6(7,8)9/h1,3-4H

InChIKey

XCBIYXRPTNBSME-UHFFFAOYSA-N

Compound name

4-ethynyl-1-(trifluoromethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 160.02483 Da
Monoisotopic Mass: 1.6
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]+	161.032106	122.5
[M+Na]+	183.014048	133.9
[M-H]-	159.017554	118.4
[M+NH4]+	178.058653	139.9
[M+K]+	198.987988	131.1
[M+H-H2O]+	143.022090	107.4
[M+HCOO]-	205.023031	135.9
[M+CH3COO]-	219.038681	184.1
[M+Na-2H]-	180.999496	127.2
[M]+	160.02428142	113.3
[M]-	160.02537858	113.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe