CID 58994980

8lambda6-thiabicyclo[3.2.1]octane-3,8,8-trione

Structural Information

Molecular Formula

C₇H₁₀O₃S

SMILES

C1CC2CC(=O)CC1S2(=O)=O

InChI

InChI=1S/C7H10O3S/c8-5-3-6-1-2-7(4-5)11(6,9)10/h6-7H,1-4H2

InChIKey

FDQGOPRXAOUROX-UHFFFAOYSA-N

Compound name

8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 174.03506 Da
Monoisotopic Mass: -0.3
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]+	175.04234	135.0
[M+Na]+	197.02428	144.4
[M+NH4]+	192.06888	145.5
[M+K]+	212.99822	137.0
[M-H]-	173.02778	134.9
[M+Na-2H]-	195.00973	137.8
[M]+	174.03451	136.7
[M]-	174.03561	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe