CID 177799996

2,2-dioxo-2lambda6-thiabicyclo[2.2.0]hexane-4-carboxylic acid

Structural Information

Molecular Formula
C6H8O4S
SMILES
C1CC2(C1S(=O)(=O)C2)C(=O)O
InChI
InChI=1S/C6H8O4S/c7-5(8)6-2-1-4(6)11(9,10)3-6/h4H,1-3H2,(H,7,8)
InChIKey
DCULMGCKYXNZSY-UHFFFAOYSA-N
Compound name
2,2-dioxo-2lambda6-thiabicyclo[2.2.0]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.01433 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02161 126.2
[M+Na]+ 199.00355 130.5
[M-H]- 175.00705 129.2
[M+NH4]+ 194.04815 136.3
[M+K]+ 214.97749 134.8
[M+H-H2O]+ 159.01159 114.4
[M+HCOO]- 221.01253 138.4
[M+CH3COO]- 235.02818 186.5
[M+Na-2H]- 196.98900 131.0
[M]+ 176.01378 144.4
[M]- 176.01488 144.4
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.