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 166.7
[M+Na]+ 321.05560 176.3
[M-H]- 297.05910 174.6
[M+NH4]+ 316.10020 183.6
[M+K]+ 337.02954 172.2
[M+H-H2O]+ 281.06364 160.7
[M+HCOO]- 343.06458 184.8
[M+CH3COO]- 357.08023 179.3
[M+Na-2H]- 319.04105 169.8
[M]+ 298.06583 172.9
[M]- 298.06693 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.