CID 126750057

2470435-22-2

Structural Information

Molecular Formula

C₅H₂ClFO₂S

SMILES

C1=C(SC(=C1Cl)C(=O)O)F

InChI

InChI=1S/C5H2ClFO2S/c6-2-1-3(7)10-4(2)5(8)9/h1H,(H,8,9)

InChIKey

XYKJEJCKAZRZCT-UHFFFAOYSA-N

Compound name

3-chloro-5-fluorothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 179.94481 Da
Monoisotopic Mass: 2.5
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]+	180.95209	128.3
[M+Na]+	202.93403	139.5
[M-H]-	178.93753	130.6
[M+NH4]+	197.97863	151.2
[M+K]+	218.90797	135.6
[M+H-H2O]+	162.94207	124.3
[M+HCOO]-	224.94301	142.1
[M+CH3COO]-	238.95866	173.4
[M+Na-2H]-	200.91948	129.0
[M]+	179.94426	130.9
[M]-	179.94536	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe