CID 3080112

5-endo-carboxyendothall thioanhydride

Structural Information

Molecular Formula
C9H8O5S
SMILES
C1[C@H]([C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)SC3=O)C(=O)O
InChI
InChI=1S/C9H8O5S/c10-7(11)2-1-3-4-5(6(2)14-3)9(13)15-8(4)12/h2-6H,1H2,(H,10,11)/t2-,3-,4-,5-,6+/m1/s1
InChIKey
SXHLASGTMNLZBL-UKFBFLRUSA-N
Compound name
(1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.00925 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01653 148.1
[M+Na]+ 250.99847 154.1
[M+NH4]+ 246.04307 155.8
[M+K]+ 266.97241 155.1
[M-H]- 227.00197 147.1
[M+Na-2H]- 248.98392 144.2
[M]+ 228.00870 148.6
[M]- 228.00980 148.6
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.