CID 54689058

Chembl310487

Structural Information

Molecular Formula
C17H12O3S
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=O)O2)SC3=CC=CC=C3)O
InChI
InChI=1S/C17H12O3S/c18-14-11-15(12-7-3-1-4-8-12)20-17(19)16(14)21-13-9-5-2-6-10-13/h1-11,18H
InChIKey
IOFIOWLRZOQXNF-UHFFFAOYSA-N
Compound name
4-hydroxy-6-phenyl-3-phenylsulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

18
Patents

296.05072 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05800 164.7
[M+Na]+ 319.03994 174.4
[M-H]- 295.04344 174.8
[M+NH4]+ 314.08454 178.5
[M+K]+ 335.01388 169.6
[M+H-H2O]+ 279.04798 156.8
[M+HCOO]- 341.04892 183.1
[M+CH3COO]- 355.06457 177.2
[M+Na-2H]- 317.02539 169.1
[M]+ 296.05017 167.8
[M]- 296.05127 167.8
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