CID 54681409

6-(3,5-dimethylphenyl)-4-hydroxy-3-(phenylthio)-2h-pyran-2-one

Structural Information

Molecular Formula
C19H16O3S
SMILES
CC1=CC(=CC(=C1)C2=CC(=C(C(=O)O2)SC3=CC=CC=C3)O)C
InChI
InChI=1S/C19H16O3S/c1-12-8-13(2)10-14(9-12)17-11-16(20)18(19(21)22-17)23-15-6-4-3-5-7-15/h3-11,20H,1-2H3
InChIKey
YQBHRDATHPUCGN-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)-4-hydroxy-3-phenylsulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

324.082 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08928 173.6
[M+Na]+ 347.07122 184.0
[M-H]- 323.07472 184.0
[M+NH4]+ 342.11582 186.8
[M+K]+ 363.04516 179.0
[M+H-H2O]+ 307.07926 165.4
[M+HCOO]- 369.08020 191.1
[M+CH3COO]- 383.09585 185.8
[M+Na-2H]- 345.05667 175.5
[M]+ 324.08145 178.2
[M]- 324.08255 178.2
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