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: 7
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]+	175.042336	131.5
[M+Na]+	197.024278	141.0
[M-H]-	173.027784	134.8
[M+NH4]+	192.068883	157.9
[M+K]+	212.998218	138.9
[M+H-H2O]+	157.032320	128.6
[M+HCOO]-	219.033261	147.3
[M+CH3COO]-	233.048911	174.7
[M+Na-2H]-	195.009726	136.0
[M]+	174.03451142	132.6
[M]-	174.03560858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe