CID 154857035

2490418-45-4

Structural Information

Molecular Formula

C₅H₂BrFO₂S

SMILES

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

InChI

InChI=1S/C5H2BrFO2S/c6-2-1-3(7)10-4(2)5(8)9/h1H,(H,8,9)

InChIKey

WLFVJVKRORVPLX-UHFFFAOYSA-N

Compound name

3-bromo-5-fluorothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.89429 Da
Monoisotopic Mass: 2.6
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]+	224.90157	130.1
[M+Na]+	246.88351	144.3
[M-H]-	222.88701	135.2
[M+NH4]+	241.92811	154.0
[M+K]+	262.85745	132.9
[M+H-H2O]+	206.89155	130.8
[M+HCOO]-	268.89249	146.5
[M+CH3COO]-	282.90814	180.3
[M+Na-2H]-	244.86896	133.1
[M]+	223.89374	149.4
[M]-	223.89484	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.