CID 54681434

Schembl6959362

Structural Information

Molecular Formula
C19H16O4S
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=O)O2)SCCOC3=CC=CC=C3)O
InChI
InChI=1S/C19H16O4S/c20-16-13-17(14-7-3-1-4-8-14)23-19(21)18(16)24-12-11-22-15-9-5-2-6-10-15/h1-10,13,20H,11-12H2
InChIKey
OMHGORRGLOGKCE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-phenoxyethylsulfanyl)-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

340.07693 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08421 177.1
[M+Na]+ 363.06615 185.5
[M-H]- 339.06965 186.7
[M+NH4]+ 358.11075 188.9
[M+K]+ 379.04009 181.0
[M+H-H2O]+ 323.07419 168.3
[M+HCOO]- 385.07513 194.9
[M+CH3COO]- 399.09078 188.4
[M+Na-2H]- 361.05160 180.5
[M]+ 340.07638 182.2
[M]- 340.07748 182.2
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