CID 19971587

34773-51-8

Structural Information

Molecular Formula

C₆H₂BrF₃OS

SMILES

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

InChI

InChI=1S/C6H2BrF3OS/c7-4-2-1-3(12-4)5(11)6(8,9)10/h1-2H

InChIKey

QXMOQHVZCMIYOZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 257.89618 Da
Monoisotopic Mass: 3.8
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]+	258.90346	139.8
[M+Na]+	280.88540	153.8
[M-H]-	256.88890	143.4
[M+NH4]+	275.93000	162.9
[M+K]+	296.85934	142.3
[M+H-H2O]+	240.89344	138.8
[M+HCOO]-	302.89438	153.7
[M+CH3COO]-	316.91003	187.5
[M+Na-2H]-	278.87085	142.6
[M]+	257.89563	156.7
[M]-	257.89673	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe