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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04858 164.6
[M+Na]+ 325.03052 175.5
[M-H]- 301.03402 171.6
[M+NH4]+ 320.07512 181.5
[M+K]+ 341.00446 171.1
[M+H-H2O]+ 285.03856 157.9
[M+HCOO]- 347.03950 181.9
[M+CH3COO]- 361.05515 177.4
[M+Na-2H]- 323.01597 166.9
[M]+ 302.04075 169.9
[M]- 302.04185 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.