CID 155973494

3-bromo-2-(difluoromethyl)-5-iodothiophene

Structural Information

Molecular Formula

C₅H₂BrF₂IS

SMILES

C1=C(SC(=C1Br)C(F)F)I

InChI

InChI=1S/C5H2BrF2IS/c6-2-1-3(9)10-4(2)5(7)8/h1,5H

InChIKey

LCMBASVFXULHMH-UHFFFAOYSA-N

Compound name

3-bromo-2-(difluoromethyl)-5-iodothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.80734 Da
Monoisotopic Mass: 3.6
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]+	338.81462	138.7
[M+Na]+	360.79656	146.3
[M-H]-	336.80006	137.3
[M+NH4]+	355.84116	158.2
[M+K]+	376.77050	140.8
[M+H-H2O]+	320.80460	134.9
[M+HCOO]-	382.80554	150.3
[M+CH3COO]-	396.82119	193.1
[M+Na-2H]-	358.78201	130.1
[M]+	337.80679	153.4
[M]-	337.80789	153.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.