CID 54681318

Chembl12844

Structural Information

Molecular Formula
C20H18O3S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C20H18O3S/c1-13(2)15-10-6-7-11-18(15)24-19-16(21)12-17(23-20(19)22)14-8-4-3-5-9-14/h3-13,21H,1-2H3
InChIKey
KTIFKIQIKSWUCP-UHFFFAOYSA-N
Compound name
4-hydroxy-6-phenyl-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

338.09766 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10494 178.0
[M+Na]+ 361.08688 186.7
[M-H]- 337.09038 187.9
[M+NH4]+ 356.13148 190.2
[M+K]+ 377.06082 182.0
[M+H-H2O]+ 321.09492 169.7
[M+HCOO]- 383.09586 194.2
[M+CH3COO]- 397.11151 189.3
[M+Na-2H]- 359.07233 179.1
[M]+ 338.09711 182.0
[M]- 338.09821 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe