CID 170992513

Refchem:521447

Structural Information

Molecular Formula

C₆H₄ClFO₂S

SMILES

CC1=C(SC(=C1Cl)F)C(=O)O

InChI

InChI=1S/C6H4ClFO2S/c1-2-3(7)5(8)11-4(2)6(9)10/h1H3,(H,9,10)

InChIKey

SCQGXMARWSPFKC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.96045 Da
Monoisotopic Mass: 2.9
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]+	194.967726	132.0
[M+Na]+	216.949668	143.7
[M-H]-	192.953174	134.5
[M+NH4]+	211.994273	154.7
[M+K]+	232.923608	139.5
[M+H-H2O]+	176.957710	128.2
[M+HCOO]-	238.958651	145.4
[M+CH3COO]-	252.974301	177.6
[M+Na-2H]-	214.935116	131.7
[M]+	193.95990142	135.3
[M]-	193.96099858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.