CID 54681274

Chembl14751

Structural Information

Molecular Formula
C20H18O3S
SMILES
CC1=CC(=CC(=C1)C2=CC(=C(C(=O)O2)SCC3=CC=CC=C3)O)C
InChI
InChI=1S/C20H18O3S/c1-13-8-14(2)10-16(9-13)18-11-17(21)19(20(22)23-18)24-12-15-6-4-3-5-7-15/h3-11,21H,12H2,1-2H3
InChIKey
WTBSHZPSBBMFFV-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-6-(3,5-dimethylphenyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

338.09766 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10494 178.0
[M+Na]+ 361.08688 188.0
[M-H]- 337.09038 188.3
[M+NH4]+ 356.13148 190.6
[M+K]+ 377.06082 182.8
[M+H-H2O]+ 321.09492 169.7
[M+HCOO]- 383.09586 195.3
[M+CH3COO]- 397.11151 189.8
[M+Na-2H]- 359.07233 179.5
[M]+ 338.09711 183.0
[M]- 338.09821 183.0
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