CID 45792647

863119-55-5

Structural Information

Molecular Formula

C₁₀H₇FO₂S

SMILES

CC1=C(SC2=C1C=CC(=C2)F)C(=O)O

InChI

InChI=1S/C10H7FO2S/c1-5-7-3-2-6(11)4-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)

InChIKey

GUUAYRKGCBXNQL-UHFFFAOYSA-N

Compound name

6-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 210.01508 Da
Monoisotopic Mass: 3.3
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]+	211.02236	141.8
[M+Na]+	233.00430	154.0
[M+NH4]+	228.04890	150.4
[M+K]+	248.97824	147.9
[M-H]-	209.00780	142.3
[M+Na-2H]-	230.98975	146.4
[M]+	210.01453	144.1
[M]-	210.01563	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe