CID 132354076

2138112-79-3

Structural Information

Molecular Formula
C9H14O4S
SMILES
CC1(CC2CCC(C1)S2(=O)=O)C(=O)O
InChI
InChI=1S/C9H14O4S/c1-9(8(10)11)4-6-2-3-7(5-9)14(6,12)13/h6-7H,2-5H2,1H3,(H,10,11)
InChIKey
DICQZJKKPGESFJ-UHFFFAOYSA-N
Compound name
3-methyl-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

218.06128 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06856 143.3
[M+Na]+ 241.05050 151.7
[M-H]- 217.05400 144.8
[M+NH4]+ 236.09510 168.9
[M+K]+ 257.02444 149.5
[M+H-H2O]+ 201.05854 141.3
[M+HCOO]- 263.05948 155.8
[M+CH3COO]- 277.07513 181.0
[M+Na-2H]- 239.03595 147.2
[M]+ 218.06073 144.5
[M]- 218.06183 144.5
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.