CID 209656

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

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

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

InChI

InChI=1S/C12H10O2S/c1-8-7-10(13)11(12(14)15-8)9-5-3-2-4-6-9/h2-7,14H,1H3

InChIKey

UBHAONKQFDUQOB-UHFFFAOYSA-N

Compound name

2-hydroxy-6-methyl-3-phenylthiopyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.04015 Da
Monoisotopic Mass: 2.5
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]+	219.047426	142.9
[M+Na]+	241.029368	153.2
[M-H]-	217.032874	149.6
[M+NH4]+	236.073973	161.8
[M+K]+	257.003308	148.4
[M+H-H2O]+	201.037410	136.8
[M+HCOO]-	263.038351	162.0
[M+CH3COO]-	277.054001	184.0
[M+Na-2H]-	239.014816	146.5
[M]+	218.03960142	145.1
[M]-	218.04069858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.