CID 54689021

Chembl125816

Structural Information

Molecular Formula
C20H18O3S
SMILES
C1CC2(CC(=C(C(=O)O2)SCC3=CC=CC=C3)O)C4=CC=CC=C41
InChI
InChI=1S/C20H18O3S/c21-17-12-20(11-10-15-8-4-5-9-16(15)20)23-19(22)18(17)24-13-14-6-2-1-3-7-14/h1-9,21H,10-13H2
InChIKey
FMRGVWMOQUXSTP-UHFFFAOYSA-N
Compound name
5'-benzylsulfanyl-4'-hydroxyspiro[1,2-dihydroindene-3,2'-3H-pyran]-6'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.09766 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10494 177.3
[M+Na]+ 361.08688 185.8
[M-H]- 337.09038 186.5
[M+NH4]+ 356.13148 194.7
[M+K]+ 377.06082 180.9
[M+H-H2O]+ 321.09492 170.8
[M+HCOO]- 383.09586 191.2
[M+CH3COO]- 397.11151 188.4
[M+Na-2H]- 359.07233 179.8
[M]+ 338.09711 178.5
[M]- 338.09821 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.