CID 209655

3-benzyl-2-hydroxy-6-methyl-4h-thiopyran-4-one

Structural Information

Molecular Formula

C₁₃H₁₂O₂S

SMILES

CC1=CC(=O)C(=C(S1)O)CC2=CC=CC=C2

InChI

InChI=1S/C13H12O2S/c1-9-7-12(14)11(13(15)16-9)8-10-5-3-2-4-6-10/h2-7,15H,8H2,1H3

InChIKey

AZNMFYMMKDKUCN-UHFFFAOYSA-N

Compound name

3-benzyl-2-hydroxy-6-methylthiopyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.0558 Da
Monoisotopic Mass: 2.8
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]+	233.063076	147.4
[M+Na]+	255.045018	157.3
[M-H]-	231.048524	153.9
[M+NH4]+	250.089623	165.7
[M+K]+	271.018958	152.3
[M+H-H2O]+	215.053060	141.1
[M+HCOO]-	277.054001	166.2
[M+CH3COO]-	291.069651	187.0
[M+Na-2H]-	253.030466	150.5
[M]+	232.05525142	149.9
[M]-	232.05634858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe