CID 3080110

5-endo-(ethoxycarbonyl)endothall thioanhydride

Structural Information

Molecular Formula
C11H12O5S
SMILES
CCOC(=O)[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H]1O2)C(=O)SC3=O
InChI
InChI=1S/C11H12O5S/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m1/s1
InChIKey
XOCQTVSSYNHWTF-PVFLNQBWSA-N
Compound name
ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.04056 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04784 156.8
[M+Na]+ 279.02978 163.0
[M+NH4]+ 274.07438 164.5
[M+K]+ 295.00372 163.2
[M-H]- 255.03328 156.2
[M+Na-2H]- 277.01523 152.9
[M]+ 256.04001 157.5
[M]- 256.04111 157.5
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.