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]+ 299.073656 166.7
[M+Na]+ 321.055598 176.3
[M-H]- 297.059104 174.6
[M+NH4]+ 316.100203 183.6
[M+K]+ 337.029538 172.2
[M+H-H2O]+ 281.063640 160.7
[M+HCOO]- 343.064581 184.8
[M+CH3COO]- 357.080231 179.3
[M+Na-2H]- 319.041046 169.8
[M]+ 298.06583142 172.9
[M]- 298.06692858 172.9
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.