CID 4191494

893735-21-2

Structural Information

Molecular Formula

C₁₃H₉F₃OS

SMILES

CC(=O)C1=CC=C(S1)C2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C13H9F3OS/c1-8(17)11-6-7-12(18-11)9-2-4-10(5-3-9)13(14,15)16/h2-7H,1H3

InChIKey

BJQZMUPNZWLRMA-UHFFFAOYSA-N

Compound name

1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 270.03262 Da
Monoisotopic Mass: 4.2
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]+	271.03990	163.5
[M+Na]+	293.02184	172.8
[M+NH4]+	288.06644	169.9
[M+K]+	308.99578	166.6
[M-H]-	269.02534	162.3
[M+Na-2H]-	291.00729	167.9
[M]+	270.03207	164.7
[M]-	270.03317	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe