CID 2778490

705-28-2

Structural Information

Molecular Formula

C₉H₅F₃

SMILES

C#CC1=CC(=CC=C1)C(F)(F)F

InChI

InChI=1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H

InChIKey

PAHXLHWOHJTWRU-UHFFFAOYSA-N

Compound name

1-ethynyl-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 342
Patents: 170.03433 Da
Monoisotopic Mass: 3.2
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]+	171.04161	129.5
[M+Na]+	193.02355	140.8
[M-H]-	169.02705	128.4
[M+NH4]+	188.06815	147.8
[M+K]+	208.99749	136.4
[M+H-H2O]+	153.03159	116.4
[M+HCOO]-	215.03253	144.1
[M+CH3COO]-	229.04818	187.3
[M+Na-2H]-	191.00900	134.9
[M]+	170.03378	120.0
[M]-	170.03488	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe