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
(3aR,6aS)-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.04234 134.3
[M+Na]+ 197.02428 144.5
[M-H]- 173.02778 139.5
[M+NH4]+ 192.06888 161.9
[M+K]+ 212.99822 142.6
[M+H-H2O]+ 157.03232 131.8
[M+HCOO]- 219.03326 152.5
[M+CH3COO]- 233.04891 173.6
[M+Na-2H]- 195.00973 136.2
[M]+ 174.03451 135.6
[M]- 174.03561 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.