CID 170993805

Refchem:520149

Structural Information

Molecular Formula

C₆H₄BrFO₂S

SMILES

CC1=C(SC(=C1Br)F)C(=O)O

InChI

InChI=1S/C6H4BrFO2S/c1-2-3(7)5(8)11-4(2)6(9)10/h1H3,(H,9,10)

InChIKey

JYUAWYWUJXNMDU-UHFFFAOYSA-N

Compound name

4-bromo-5-fluoro-3-methylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.90994 Da
Monoisotopic Mass: 3.0
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]+	238.917216	133.7
[M+Na]+	260.899158	148.2
[M-H]-	236.902664	138.9
[M+NH4]+	255.943763	157.3
[M+K]+	276.873098	136.5
[M+H-H2O]+	220.907200	134.4
[M+HCOO]-	282.908141	149.6
[M+CH3COO]-	296.923791	184.2
[M+Na-2H]-	258.884606	135.6
[M]+	237.90939142	153.6
[M]-	237.91048858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.