CID 2478633

3-[(benzylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C17H14O3S
SMILES
C1=CC=C(C=C1)CSCC2=C(OC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C17H14O3S/c18-17(19)16-14(13-8-4-5-9-15(13)20-16)11-21-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
InChIKey
JWTQNYOHZGHMMU-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

298.06638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07366 165.5
[M+Na]+ 321.05560 180.1
[M+NH4]+ 316.10020 174.5
[M+K]+ 337.02954 172.4
[M-H]- 297.05910 171.2
[M+Na-2H]- 319.04105 172.9
[M]+ 298.06583 169.9
[M]- 298.06693 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

literature stripe

Patent stripe

No patent data available for this compound.