CID 125515469

2089246-26-2

Structural Information

Molecular Formula
C8H12O4S
SMILES
C1C[C@H]2CC(C[C@@H]1S2(=O)=O)C(=O)O
InChI
InChI=1S/C8H12O4S/c9-8(10)5-3-6-1-2-7(4-5)13(6,11)12/h5-7H,1-4H2,(H,9,10)/t5?,6-,7+
InChIKey
UTQDPFJBVRHRES-DGUCWDHESA-N
Compound name
(1R,5S)-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.04562 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.05290 142.1
[M+Na]+ 227.03484 149.8
[M+NH4]+ 222.07944 151.3
[M+K]+ 243.00878 143.9
[M-H]- 203.03834 140.6
[M+Na-2H]- 225.02029 143.4
[M]+ 204.04507 143.0
[M]- 204.04617 143.0
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.