CID 54690968

Chembl15246

Structural Information

Molecular Formula
C20H18O3S
SMILES
CCC1=CC(=CC=C1)C2=CC(=C(C(=O)O2)SCC3=CC=CC=C3)O
InChI
InChI=1S/C20H18O3S/c1-2-14-9-6-10-16(11-14)18-12-17(21)19(20(22)23-18)24-13-15-7-4-3-5-8-15/h3-12,21H,2,13H2,1H3
InChIKey
RLTSKEATBHZHGG-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-6-(3-ethylphenyl)-4-hydroxypyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09766 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10494 178.1
[M+Na]+ 361.08688 187.2
[M-H]- 337.09038 187.9
[M+NH4]+ 356.13148 190.4
[M+K]+ 377.06082 181.9
[M+H-H2O]+ 321.09492 169.6
[M+HCOO]- 383.09586 195.4
[M+CH3COO]- 397.11151 189.5
[M+Na-2H]- 359.07233 180.2
[M]+ 338.09711 182.6
[M]- 338.09821 182.6
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.