CID 6455354

66715-59-1

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

COC1=CC=CC2=C1SCCC2=O

InChI

InChI=1S/C10H10O2S/c1-12-9-4-2-3-7-8(11)5-6-13-10(7)9/h2-4H,5-6H2,1H3

InChIKey

WJCTYFIAHVFXGY-UHFFFAOYSA-N

Compound name

8-methoxy-2,3-dihydrothiochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 194.04015 Da
Monoisotopic Mass: 1.9
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]+	195.047426	136.5
[M+Na]+	217.029368	145.1
[M-H]-	193.032874	141.3
[M+NH4]+	212.073973	157.9
[M+K]+	233.003308	142.3
[M+H-H2O]+	177.037410	131.1
[M+HCOO]-	239.038351	153.3
[M+CH3COO]-	253.054001	181.7
[M+Na-2H]-	215.014816	141.3
[M]+	194.03960142	138.1
[M]-	194.04069858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe