CID 54688983

Chembl124921

Structural Information

Molecular Formula

C₁₈H₁₆O₃S

SMILES

C1C(OC(=O)C(=C1O)SCC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C18H16O3S/c19-15-11-16(14-9-5-2-6-10-14)21-18(20)17(15)22-12-13-7-3-1-4-8-13/h1-10,16,19H,11-12H2

InChIKey

DJMVETQKQSTZLO-UHFFFAOYSA-N

Compound name

5-benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 312.082 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.08928	170.3
[M+Na]+	335.07122	177.4
[M-H]-	311.07472	179.4
[M+NH4]+	330.11582	183.2
[M+K]+	351.04516	172.9
[M+H-H2O]+	295.07926	162.2
[M+HCOO]-	357.08020	185.6
[M+CH3COO]-	371.09585	181.3
[M+Na-2H]-	333.05667	172.4
[M]+	312.08145	171.1
[M]-	312.08255	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe