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
(1S,5R)-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 139.9
[M+Na]+ 227.03484 147.9
[M-H]- 203.03834 141.4
[M+NH4]+ 222.07944 164.1
[M+K]+ 243.00878 145.7
[M+H-H2O]+ 187.04288 137.2
[M+HCOO]- 249.04382 152.8
[M+CH3COO]- 263.05947 178.2
[M+Na-2H]- 225.02029 142.7
[M]+ 204.04507 140.3
[M]- 204.04617 140.3
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.