CID 2757932

2-chloro-5-trifluoroacetylthiophene

Structural Information

Molecular Formula

C₆H₂ClF₃OS

SMILES

C1=C(SC(=C1)Cl)C(=O)C(F)(F)F

InChI

InChI=1S/C6H2ClF3OS/c7-4-2-1-3(12-4)5(11)6(8,9)10/h1-2H

InChIKey

LJMKUBCRLMOZNU-UHFFFAOYSA-N

Compound name

1-(5-chlorothiophen-2-yl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 213.9467 Da
Monoisotopic Mass: 3.7
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]+	214.95398	134.2
[M+Na]+	236.93592	145.2
[M-H]-	212.93942	135.0
[M+NH4]+	231.98052	156.2
[M+K]+	252.90986	141.1
[M+H-H2O]+	196.94396	128.2
[M+HCOO]-	258.94490	145.4
[M+CH3COO]-	272.96055	181.1
[M+Na-2H]-	234.92137	135.2
[M]+	213.94615	134.4
[M]-	213.94725	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe