CID 146049998

2413847-57-9

Structural Information

Molecular Formula

C₇H₁₀O₃S

SMILES

C1[C@@H]2CS(=O)(=O)C[C@@H]2CC1=O

InChI

InChI=1S/C7H10O3S/c8-7-1-5-3-11(9,10)4-6(5)2-7/h5-6H,1-4H2/t5-,6+

InChIKey

YGOSJZYUUINHBR-OLQVQODUSA-N

Compound name

(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 174.03506 Da
Monoisotopic Mass: -0.7
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]+	175.042336	134.3
[M+Na]+	197.024278	144.5
[M-H]-	173.027784	139.5
[M+NH4]+	192.068883	161.9
[M+K]+	212.998218	142.6
[M+H-H2O]+	157.032320	131.8
[M+HCOO]-	219.033261	152.5
[M+CH3COO]-	233.048911	173.6
[M+Na-2H]-	195.009726	136.2
[M]+	174.03451142	135.6
[M]-	174.03560858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.