CID 3066320

109991-30-2

Structural Information

Molecular Formula

C₇H₈O₂S₂

SMILES

CS(=O)CC(=O)C1=CC=CS1

InChI

InChI=1S/C7H8O2S2/c1-11(9)5-6(8)7-3-2-4-10-7/h2-4H,5H2,1H3

InChIKey

OQLIBYCXBFTLKX-UHFFFAOYSA-N

Compound name

2-methylsulfinyl-1-thiophen-2-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 187.99657 Da
Monoisotopic Mass: 0.5
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]+	189.00385	138.4
[M+Na]+	210.98579	147.0
[M-H]-	186.98929	142.4
[M+NH4]+	206.03039	160.4
[M+K]+	226.95973	144.3
[M+H-H2O]+	170.99383	133.4
[M+HCOO]-	232.99477	151.9
[M+CH3COO]-	247.01042	178.3
[M+Na-2H]-	208.97124	137.3
[M]+	187.99602	141.8
[M]-	187.99712	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe