CID 54688986

Chembl341006

Structural Information

Molecular Formula
C23H18O3S
SMILES
C1C(=C(C(=O)OC1(C2=CC=CC=C2)C3=CC=CC=C3)SC4=CC=CC=C4)O
InChI
InChI=1S/C23H18O3S/c24-20-16-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)26-22(25)21(20)27-19-14-8-3-9-15-19/h1-15,24H,16H2
InChIKey
JBCJYOQLWYPRAJ-UHFFFAOYSA-N
Compound name
4-hydroxy-2,2-diphenyl-5-phenylsulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

374.09766 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10494 188.6
[M+Na]+ 397.08688 195.9
[M-H]- 373.09038 200.4
[M+NH4]+ 392.13148 200.3
[M+K]+ 413.06082 190.5
[M+H-H2O]+ 357.09492 178.9
[M+HCOO]- 419.09586 203.4
[M+CH3COO]- 433.11151 198.5
[M+Na-2H]- 395.07233 191.6
[M]+ 374.09711 188.6
[M]- 374.09821 188.6
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