CID 2478639

733790-56-2

Structural Information

Molecular Formula
C16H11ClO3S
SMILES
C1=CC=C2C(=C1)C(=C(O2)C(=O)O)CSC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClO3S/c17-10-5-7-11(8-6-10)21-9-13-12-3-1-2-4-14(12)20-15(13)16(18)19/h1-8H,9H2,(H,18,19)
InChIKey
NQQYYBKMORLLBA-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

318.01175 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.01903 168.8
[M+Na]+ 341.00097 180.3
[M-H]- 317.00447 177.2
[M+NH4]+ 336.04557 186.1
[M+K]+ 356.97491 175.0
[M+H-H2O]+ 301.00901 163.9
[M+HCOO]- 363.00995 182.6
[M+CH3COO]- 377.02560 181.8
[M+Na-2H]- 338.98642 171.3
[M]+ 318.01120 177.3
[M]- 318.01230 177.3
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.