CID 54681180

Bdbm2493

Structural Information

Molecular Formula

C₁₈H₁₄O₃S

SMILES

C1=CC=C(C=C1)C2=CC(=C(C(=O)O2)CSC3=CC=CC=C3)O

InChI

InChI=1S/C18H14O3S/c19-16-11-17(13-7-3-1-4-8-13)21-18(20)15(16)12-22-14-9-5-2-6-10-14/h1-11,19H,12H2

InChIKey

OJBKXSNCDMDSJX-UHFFFAOYSA-N

Compound name

4-hydroxy-6-phenyl-3-(phenylsulfanylmethyl)pyran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 310.06638 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]+	311.07366	169.2
[M+Na]+	333.05560	178.4
[M-H]-	309.05910	179.0
[M+NH4]+	328.10020	182.4
[M+K]+	349.02954	173.4
[M+H-H2O]+	293.06364	161.0
[M+HCOO]-	355.06458	187.2
[M+CH3COO]-	369.08023	181.2
[M+Na-2H]-	331.04105	173.0
[M]+	310.06583	172.6
[M]-	310.06693	172.6

Literature stripe

literature stripe

Patent stripe

patents stripe