CID 81380

6-methylthiochroman-4-one

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

CC1=CC2=C(C=C1)SCCC2=O

InChI

InChI=1S/C10H10OS/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6H,4-5H2,1H3

InChIKey

BYWVVMGBFKFYMY-UHFFFAOYSA-N

Compound name

6-methyl-2,3-dihydrothiochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 96
Patents: 178.04524 Da
Monoisotopic Mass: 2.3
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]+	179.05252	134.2
[M+Na]+	201.03446	148.0
[M+NH4]+	196.07906	145.1
[M+K]+	217.00840	138.4
[M-H]-	177.03796	138.1
[M+Na-2H]-	199.01991	140.9
[M]+	178.04469	137.9
[M]-	178.04579	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe