CID 177800212

2-{2,2-dioxo-2lambda6-thiaspiro[3.3]heptan-6-yl}acetic acid

Structural Information

Molecular Formula
C8H12O4S
SMILES
C1C(CC12CS(=O)(=O)C2)CC(=O)O
InChI
InChI=1S/C8H12O4S/c9-7(10)1-6-2-8(3-6)4-13(11,12)5-8/h6H,1-5H2,(H,9,10)
InChIKey
AZBTXLKBBDINPJ-UHFFFAOYSA-N
Compound name
2-(2,2-dioxo-2lambda6-thiaspiro[3.3]heptan-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.04562 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.05290 132.0
[M+Na]+ 227.03484 135.3
[M-H]- 203.03834 135.7
[M+NH4]+ 222.07944 140.5
[M+K]+ 243.00878 139.3
[M+H-H2O]+ 187.04288 119.5
[M+HCOO]- 249.04382 143.9
[M+CH3COO]- 263.05947 190.7
[M+Na-2H]- 225.02029 135.1
[M]+ 204.04507 149.0
[M]- 204.04617 149.0
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.