CID 54681217

Bdbm2494

Structural Information

Molecular Formula
C24H18O3S
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=O)O2)C(C3=CC=CC=C3)SC4=CC=CC=C4)O
InChI
InChI=1S/C24H18O3S/c25-20-16-21(17-10-4-1-5-11-17)27-24(26)22(20)23(18-12-6-2-7-13-18)28-19-14-8-3-9-15-19/h1-16,23,25H
InChIKey
LVOUHVQQFFTPTD-UHFFFAOYSA-N
Compound name
4-hydroxy-6-phenyl-3-[phenyl(phenylsulfanyl)methyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

386.09766 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10494 191.4
[M+Na]+ 409.08688 198.8
[M-H]- 385.09038 203.5
[M+NH4]+ 404.13148 200.6
[M+K]+ 425.06082 193.0
[M+H-H2O]+ 369.09492 181.5
[M+HCOO]- 431.09586 207.5
[M+CH3COO]- 445.11151 201.3
[M+Na-2H]- 407.07233 193.5
[M]+ 386.09711 193.4
[M]- 386.09821 193.4
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