CID 54681207

Bdbm2569

Structural Information

Molecular Formula
C19H16O3S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C19H16O3S/c20-16-13-17(15-9-5-2-6-10-15)22-19(21)18(16)23-12-11-14-7-3-1-4-8-14/h1-10,13,20H,11-12H2
InChIKey
NRCCWHIONCHZCL-UHFFFAOYSA-N
Compound name
4-hydroxy-6-phenyl-3-(2-phenylethylsulfanyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

324.082 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08928 173.6
[M+Na]+ 347.07122 182.4
[M-H]- 323.07472 183.3
[M+NH4]+ 342.11582 186.2
[M+K]+ 363.04516 177.2
[M+H-H2O]+ 307.07926 165.2
[M+HCOO]- 369.08020 191.3
[M+CH3COO]- 383.09585 185.2
[M+Na-2H]- 345.05667 176.9
[M]+ 324.08145 177.4
[M]- 324.08255 177.4
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