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 157.0
[M+Na]+ 279.02978 166.3
[M-H]- 255.03328 162.3
[M+NH4]+ 274.07438 181.6
[M+K]+ 295.00372 166.0
[M+H-H2O]+ 239.03782 156.4
[M+HCOO]- 301.03876 171.5
[M+CH3COO]- 315.05441 192.7
[M+Na-2H]- 277.01523 155.6
[M]+ 256.04001 163.5
[M]- 256.04111 163.5
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.