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]+ 319.019026 168.8
[M+Na]+ 341.000968 180.3
[M-H]- 317.004474 177.2
[M+NH4]+ 336.045573 186.1
[M+K]+ 356.974908 175.0
[M+H-H2O]+ 301.009010 163.9
[M+HCOO]- 363.009951 182.6
[M+CH3COO]- 377.025601 181.8
[M+Na-2H]- 338.986416 171.3
[M]+ 318.01120142 177.3
[M]- 318.01229858 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.