CID 2780402

208943-57-1

Structural Information

Molecular Formula

C₇H₅F₃N₂

SMILES

C#CCN1C=CC(=N1)C(F)(F)F

InChI

InChI=1S/C7H5F3N2/c1-2-4-12-5-3-6(11-12)7(8,9)10/h1,3,5H,4H2

InChIKey

OEYLEMYQSLILPI-UHFFFAOYSA-N

Compound name

1-prop-2-ynyl-3-(trifluoromethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 174.04048 Da
Monoisotopic Mass: 1.4
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]+	175.04776	126.6
[M+Na]+	197.02970	137.6
[M-H]-	173.03320	122.3
[M+NH4]+	192.07430	143.4
[M+K]+	213.00364	134.5
[M+H-H2O]+	157.03774	111.2
[M+HCOO]-	219.03868	139.7
[M+CH3COO]-	233.05433	186.8
[M+Na-2H]-	195.01515	130.8
[M]+	174.03993	117.7
[M]-	174.04103	117.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe