CID 28888232

3-{[(2-fluorophenyl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₁FO₃S

SMILES

C1=CC=C2C(=C1)C(=C(O2)C(=O)O)CSC3=CC=CC=C3F

InChI

InChI=1S/C16H11FO3S/c17-12-6-2-4-8-14(12)21-9-11-10-5-1-3-7-13(10)20-15(11)16(18)19/h1-8H,9H2,(H,18,19)

InChIKey

AKHCCAYLTYUWNU-UHFFFAOYSA-N

Compound name

3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.0413 Da
Monoisotopic Mass: 4.3
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]+	303.048576	164.6
[M+Na]+	325.030518	175.5
[M-H]-	301.034024	171.6
[M+NH4]+	320.075123	181.5
[M+K]+	341.004458	171.1
[M+H-H2O]+	285.038560	157.9
[M+HCOO]-	347.039501	181.9
[M+CH3COO]-	361.055151	177.4
[M+Na-2H]-	323.015966	166.9
[M]+	302.04075142	169.9
[M]-	302.04184858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.