CID 54688984

Chembl332603

Structural Information

Molecular Formula
C19H18O3S
SMILES
C1C(OC(=O)C(=C1O)SCCC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H18O3S/c20-16-13-17(15-9-5-2-6-10-15)22-19(21)18(16)23-12-11-14-7-3-1-4-8-14/h1-10,17,20H,11-13H2
InChIKey
UAGSYRKVSFXDHL-UHFFFAOYSA-N
Compound name
4-hydroxy-2-phenyl-5-(2-phenylethylsulfanyl)-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

326.09766 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10494 174.7
[M+Na]+ 349.08688 181.4
[M-H]- 325.09038 183.6
[M+NH4]+ 344.13148 187.1
[M+K]+ 365.06082 176.6
[M+H-H2O]+ 309.09492 166.4
[M+HCOO]- 371.09586 189.6
[M+CH3COO]- 385.11151 185.2
[M+Na-2H]- 347.07233 176.3
[M]+ 326.09711 175.8
[M]- 326.09821 175.8
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