CID 5274449

19983-48-3

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

CC(=O)C1CCC2=C(C1=O)C=CS2

InChI

InChI=1S/C10H10O2S/c1-6(11)7-2-3-9-8(10(7)12)4-5-13-9/h4-5,7H,2-3H2,1H3

InChIKey

UOBJWEHBSJKKTA-UHFFFAOYSA-N

Compound name

5-acetyl-6,7-dihydro-5H-1-benzothiophen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 194.04015 Da
Monoisotopic Mass: 1.7
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]+	195.04743	139.8
[M+Na]+	217.02937	148.5
[M-H]-	193.03287	144.7
[M+NH4]+	212.07397	163.0
[M+K]+	233.00331	145.9
[M+H-H2O]+	177.03741	135.4
[M+HCOO]-	239.03835	156.5
[M+CH3COO]-	253.05400	181.7
[M+Na-2H]-	215.01482	140.9
[M]+	194.03960	141.0
[M]-	194.04070	141.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.