CID 54688999

Chembl125948

Structural Information

Molecular Formula
C24H20O3S
SMILES
C1C(=C(C(=O)OC1(C2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C24H20O3S/c25-21-16-24(19-12-6-2-7-13-19,20-14-8-3-9-15-20)27-23(26)22(21)28-17-18-10-4-1-5-11-18/h1-15,25H,16-17H2
InChIKey
WJQWGWQCJVRTIM-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

388.1133 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12058 192.8
[M+Na]+ 411.10252 199.6
[M-H]- 387.10602 204.4
[M+NH4]+ 406.14712 203.9
[M+K]+ 427.07646 194.0
[M+H-H2O]+ 371.11056 182.9
[M+HCOO]- 433.11150 207.3
[M+CH3COO]- 447.12715 202.3
[M+Na-2H]- 409.08797 195.4
[M]+ 388.11275 193.1
[M]- 388.11385 193.1
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