CID 26596534

3-bromo-2-(trifluoromethyl)thiophene

Structural Information

Molecular Formula

C₅H₂BrF₃S

SMILES

C1=CSC(=C1Br)C(F)(F)F

InChI

InChI=1S/C5H2BrF3S/c6-3-1-2-10-4(3)5(7,8)9/h1-2H

InChIKey

WAEYJGSTKDPCSW-UHFFFAOYSA-N

Compound name

3-bromo-2-(trifluoromethyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 229.90128 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]+	230.90856	132.6
[M+Na]+	252.89050	147.4
[M-H]-	228.89400	136.5
[M+NH4]+	247.93510	157.1
[M+K]+	268.86444	135.9
[M+H-H2O]+	212.89854	132.0
[M+HCOO]-	274.89948	147.5
[M+CH3COO]-	288.91513	183.1
[M+Na-2H]-	250.87595	136.9
[M]+	229.90073	149.2
[M]-	229.90183	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe