CID 54681477

Chembl14437

Structural Information

Molecular Formula
C20H18O4S
SMILES
CC1=CC(=CC(=C1O)C)C2=CC(=C(C(=O)O2)SCC3=CC=CC=C3)O
InChI
InChI=1S/C20H18O4S/c1-12-8-15(9-13(2)18(12)22)17-10-16(21)19(20(23)24-17)25-11-14-6-4-3-5-7-14/h3-10,21-22H,11H2,1-2H3
InChIKey
AGGZKTQUDDBSTB-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-(4-hydroxy-3,5-dimethylphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

354.0926 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.09988 181.5
[M+Na]+ 377.08182 191.5
[M-H]- 353.08532 190.6
[M+NH4]+ 372.12642 192.8
[M+K]+ 393.05576 186.2
[M+H-H2O]+ 337.08986 173.3
[M+HCOO]- 399.09080 197.3
[M+CH3COO]- 413.10645 209.8
[M+Na-2H]- 375.06727 182.0
[M]+ 354.09205 186.5
[M]- 354.09315 186.5
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

patents stripe