CID 54687970

5-benzylsulfanyl-2-[2-(3,5-dichlorophenyl)ethyl]-4-hydroxy-2-phenyl-3h-pyran-6-one

Structural Information

Molecular Formula
C26H22Cl2O3S
SMILES
C1C(=C(C(=O)OC1(CCC2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C26H22Cl2O3S/c27-21-13-19(14-22(28)15-21)11-12-26(20-9-5-2-6-10-20)16-23(29)24(25(30)31-26)32-17-18-7-3-1-4-8-18/h1-10,13-15,29H,11-12,16-17H2
InChIKey
RALONMZPLYFVLN-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-2-[2-(3,5-dichlorophenyl)ethyl]-4-hydroxy-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.06668 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.07396 211.2
[M+Na]+ 507.05590 219.5
[M-H]- 483.05940 222.2
[M+NH4]+ 502.10050 220.4
[M+K]+ 523.02984 212.0
[M+H-H2O]+ 467.06394 202.5
[M+HCOO]- 529.06488 215.6
[M+CH3COO]- 543.08053 219.4
[M+Na-2H]- 505.04135 210.5
[M]+ 484.06613 216.9
[M]- 484.06723 216.9
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

No patent data available for this compound.