CID 54681498

Chembl14298

Structural Information

Molecular Formula
C20H18O4S
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C(=O)O2)SCC3=CC=CC=C3)O)OC
InChI
InChI=1S/C20H18O4S/c1-13-10-15(8-9-17(13)23-2)18-11-16(21)19(20(22)24-18)25-12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3
InChIKey
QLGTWJKXHLSDJJ-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-6-(4-methoxy-3-methylphenyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

354.0926 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.09988 181.6
[M+Na]+ 377.08182 191.2
[M-H]- 353.08532 191.8
[M+NH4]+ 372.12642 193.4
[M+K]+ 393.05576 186.7
[M+H-H2O]+ 337.08986 172.9
[M+HCOO]- 399.09080 199.0
[M+CH3COO]- 413.10645 210.7
[M+Na-2H]- 375.06727 183.2
[M]+ 354.09205 187.9
[M]- 354.09315 187.9
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