CID 54681223

2-pyranone, 3-phets deriv.

Structural Information

Molecular Formula
C19H16O4S
SMILES
C1=CC=C(C=C1)CCSC2=C(C=C(OC2=O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C19H16O4S/c20-15-8-6-14(7-9-15)17-12-16(21)18(19(22)23-17)24-11-10-13-4-2-1-3-5-13/h1-9,12,20-21H,10-11H2
InChIKey
NNMBWFBLHKMVSF-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(4-hydroxyphenyl)-3-(2-phenylethylsulfanyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

340.07693 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08421 177.0
[M+Na]+ 363.06615 185.8
[M-H]- 339.06965 185.6
[M+NH4]+ 358.11075 188.4
[M+K]+ 379.04009 180.5
[M+H-H2O]+ 323.07419 168.7
[M+HCOO]- 385.07513 193.3
[M+CH3COO]- 399.09078 188.0
[M+Na-2H]- 361.05160 179.4
[M]+ 340.07638 180.8
[M]- 340.07748 180.8
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